5VRM
CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-10 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 125.350, 92.680, 101.930 |
Unit cell angles | 90.00, 105.59, 90.00 |
Refinement procedure
Resolution | 49.090 - 2.500 |
R-factor | 0.193 |
Rwork | 0.192 |
R-free | 0.22100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.413 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.090 | 2.560 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.059 | 0.515 |
Number of reflections | 38978 | |
<I/σ(I)> | 22.82 | 4.6 |
Completeness [%] | 99.9 | 100 |
Redundancy | 9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 289 | INHA, ENOYL-ACP REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS, R5645 AT 10.0 MG/ML (340UM), BATCH NUMBER 1526003A, IN 20MM PIPES PH 7.3, 50 MM NACL, WITH 3.5MM NAD+ (EBSI1606) AND 420UM AN2918 (EBSI4012) AGAINST OPTIMIZATION SCREEN ACR_PEGISH_AMAC_DMSO_ADA WELL E4: 0.1M ADA/NAOH PH6.8, 12.0% W/V PEG 4,000, 0.25M AMMONIUM ACETATE, AND CRYO-PROTECTED IN 40% MPD WITH 0.1MM OF EACH COMPOUND; CRYSTAL TRACKING ID 249555E4 (BUV9-3), PH 6.80, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K |