Eric N Brown,S Ramaswamy
Eric N Brown
The genomics era has seen the propagation of numerous databases containing easily accessible data that are routinely used by investigators to interpret results and generate new ideas. Most investigators consider data extracted from scientif...
Separating model optimization and model validation in statistical cross-validation as applied to crystallography [0.03%]
应用于晶体学的统计交叉验证中模型优化与模型验证的分离
Gerard J Kleywegt
Gerard J Kleywegt
Statistical cross-validation has become an integral part of the model-refinement process in macromolecular crystallography. However, the test set of reflections, for which the free R value is calculated, is used both to optimize the paramet...
ValLigURL: a server for ligand-structure comparison and validation [0.03%]
ValLigURL：用于配体结构比较和验证的服务器
Gerard J Kleywegt,Mark R Harris
Gerard J Kleywegt
A new web-based tool called ValLigURL is described. It can be used by practising crystallographers to validate the geometry of a ligand and to compare the conformation of a ligand with all instances of that ligand in the structural database...
SAD phasing of a structure based on cocrystallized iodides using an in-house Cu Kalpha X-ray source: effects of data redundancy and completeness on structure solution [0.03%]
基于共结晶碘化物的结构利用CuKα旋转阳极X射线源进行SAD相位测定：数据冗余性和完整度对解析结果的影响
Manickam Yogavel,Jasmita Gill,Prakash Chandra Mishra et al.
Manickam Yogavel et al.
Superoxide dismutase (SOD) from Potentilla atrosanguinea (Wall. ex. Lehm.) was crystallized using 20% PEG 3350 and 0.2 M ammonium iodide and diffraction data were collected to 2.36 A resolution using an in-house Cu Kalpha X-ray source. Anal...
An order-disorder twin crystal of L-2-haloacid dehalogenase from Sulfolobus tokodaii [0.03%]
来自Sulfolobus tokodaii的L-2-卤酸脱卤酶的有序无序孪晶晶体
Carrie A Rye,Michail N Isupov,Andrey A Lebedev et al.
Carrie A Rye et al.
The L-2-haloacid dehalogenase enzymes catalyse the hydrolytic cleavage of a halogen from the C2 position of short-chain haloacids. The recombinant dehalogenase from the thermophilic archaeon Sulfolobus tokodaii has been cloned, overexpresse...
Lack of dynamics in the MabA active site kills the enzyme activity: practical consequences for drug-design studies [0.03%]
马巴胺活性中心缺乏动态变化导致酶活性丧失：对药物设计研究的实际影响
Guillaume Poncet-Montange,Stephanie Ducasse-Cabanot,Annaick Quemard et al.
Guillaume Poncet-Montange et al.
The MabA protein from Mycobacterium tuberculosis is a validated drug target. Previous structural studies of this protein showed dynamic behaviour in the catalytic site and described motion between an open 'active' holo form (with NADP) and ...
H U Ahmed,M P Blakeley,M Cianci et al.
H U Ahmed et al.
The protonation states of aspartic acids and glutamic acids as well as histidine are investigated in four X-ray cases: Ni,Ca concanavalin A at 0.94 A, a thrombin-hirugen binary complex at 1.26 A resolution and two thrombin-hirugen-inhibitor...
Structural adaptation of an interacting non-native C-terminal helical extension revealed in the crystal structure of NAD+ synthetase from Bacillus anthracis [0.03%]
来源于Bacillus anthracis的NAD+合酶晶体结构揭示了相互作用的非天然C端螺旋延伸的结构适应性
Heather M McDonald,Pamela S Pruett,Champion Deivanayagam et al.
Heather M McDonald et al.
The crystal structures of NH(3)-dependent NAD+ synthetase from Bacillus anthracis as the apoenzyme (1.9 A), in complex with the natural catalytic products AMP and pyrophosphate (2.4 A) and in complex with the substrate analog adenosine 5'-(...
Structure of the biotin carboxylase domain of pyruvate carboxylase from Bacillus thermodenitrificans [0.03%]
热脱氮芽孢杆菌丙酮酸羧化酶生物素羧基酶结构域的晶体结构分析
Shin Kondo,Yoshitaka Nakajima,Shigetoshi Sugio et al.
Shin Kondo et al.
The biotin carboxylase (BC) domain of pyruvate carboxylase (PC) from Bacillus thermodenitrificans (BC-bPC) was crystallized in an orthorhombic form (space group P2(1)2(1)2(1)), with unit-cell parameters a = 79.6, b = 116.0, c = 115.7 A. Two...
Participation of Cys123alpha of Escherichia coli succinyl-CoA synthetase in catalysis [0.03%]
大肠杆菌琥珀酰辅酶A合成酶中的半胱氨酸123α参与催化反应
Esther Hidber,Edward R Brownie,Koto Hayakawa et al.
Esther Hidber et al.
Succinyl-CoA synthetase has a highly conserved cysteine residue, Cys123alpha in the Escherichia coli enzyme, that is located near the CoA-binding site and the active-site histidine residue. To test whether the succinyl moiety of succinyl-Co...