4OXY
Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium tuberculosis enoyl-ACP reductase InhA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X12C |
Synchrotron site | NSLS |
Beamline | X12C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-03-06 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 88.826, 91.076, 148.911 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.547 - 2.350 |
R-factor | 0.1689 |
Rwork | 0.166 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x23 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.136 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.390 |
High resolution limit [Å] | 2.350 | 6.370 | 2.350 |
Rmerge | 0.080 | 0.041 | 0.361 |
Total number of observations | 365630 | ||
Number of reflections | 51056 | ||
<I/σ(I)> | 11 | ||
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 7.2 | 6.8 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 250 mM ammonium acetate, 14% PEG 4000, 6% DMSO |