4R9R
Mycobacterium tuberculosis InhA bound to NITD-564
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-10-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 32 |
Unit cell lengths | 105.059, 105.059, 120.693 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.000 - 2.900 |
R-factor | 0.23442 |
Rwork | 0.232 |
R-free | 0.28878 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3oew |
RMSD bond length | 0.009 |
RMSD bond angle | 1.456 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 90.980 | 3.060 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.101 | 0.644 |
Number of reflections | 32900 | |
<I/σ(I)> | 8.6 | 1.8 |
Completeness [%] | 99.6 | 99.6 |
Redundancy | 3.1 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 10% PEG4000, 0.1M HEPES PH 7.0, 0.2M AMMONIUM ACETATE, VAPOR DIFFUSION, HANGING DROP, temperature 291K |