2IEB
Crystal Structure of Isoniazid-resistant S94A ENOYL-ACP(COA) Reductase Mutant Enzyme from MYCOBACTERIUM TUBERCULOSIS in Complex with NADH-INH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | LNLS BEAMLINE D03B-MX1 |
Synchrotron site | LNLS |
Beamline | D03B-MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-03-22 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 1.427 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 96.830, 96.830, 136.418 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.640 - 2.200 |
R-factor | 0.187 |
Rwork | 0.187 |
R-free | 0.24044 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zid |
RMSD bond length | 0.020 |
RMSD bond angle | 2.312 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.640 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.095 | 0.774 |
Number of reflections | 19782 | |
Completeness [%] | 99.9 | 99.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 293 | 0.05 M SODIUM CITRATE, 0.05 M HEPES, 8-15% 2-METHYL-2-4-PENTANEDIOL (MPD), PH 7.2., VAPOR DIFFUSION, HANGING DROP, temperature 293K |