3Q0J
Crystal Structure of the Mycobacterium tuberculosis Crotonase in complex with the Inhibitor AcetoacetylCoA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-07-13 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.541 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 98.962, 134.701, 134.334 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.420 - 2.400 |
R-factor | 0.19951 |
Rwork | 0.198 |
R-free | 0.22809 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1mj3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.042 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Rmerge | 0.096 | 0.030 | 0.478 |
Number of reflections | 70073 | ||
<I/σ(I)> | 11.2 | 45.67 | 3.89 |
Completeness [%] | 98.8 | 92 | 99.9 |
Redundancy | 3.5 | 3.5 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 20% PEG3350, 0.2 M LiCl, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |