1N5J
CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE DIPHOSPHATE (TDP) AND THYMIDINE TRIPHOSPHATE (TTP) AT PH 5.4 (1.85 A RESOLUTION)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-05-15 |
Detector | MARRESEARCH |
Wavelength(s) | 0.90 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 76.248, 76.248, 135.114 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 24.960 - 1.850 |
R-factor | 0.215 |
Rwork | 0.215 |
R-free | 0.22600 |
Structure solution method | OTHER |
Starting model (for MR) | 1gsi |
RMSD bond length | 0.005 |
RMSD bond angle | 1.100 |
Data reduction software | DENZO |
Data scaling software | SCALA |
Phasing software | CNS (1.0) |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.960 | 1.950 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 19063 | |
<I/σ(I)> | 6 | 2.3 |
Completeness [%] | 94.1 | 94.1 |
Redundancy | 4.7 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.4 | 293 | Soaking in 30mM ATP, 40% PEG 2000, 10 mM ammonium sulphate, 0.1 M MES pH 5.4, 25 mM magnesium acetate, 2 mM mercaptoethanol, 3 mM EDTA, 1.5 mM DTT, VAPOR DIFFUSION, HANGING DROP + SOAKING |