5VRN
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-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-31 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97856 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 81.660, 100.940, 377.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.760 - 2.550 |
R-factor | 0.237 |
Rwork | 0.235 |
R-free | 0.27300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.365 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.760 | 2.620 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.121 | 0.506 |
Number of reflections | 51162 | |
<I/σ(I)> | 11.72 | 3.1 |
Completeness [%] | 99.4 | 99.7 |
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 NADH (EBSI1852) AND 420UM AN3438 (EBSI4013) AGAINST OPTIMIZATION SCREEN ACR_PEGISH_AMAC_DMSO_ADA WELL E5: 0.1M ADA/NAOH PH6.8, 14.0% W/V PEG 4,000, 0.25M AMMONIUM ACETATE, AND CRYO-PROTECTED IN 40% MPD WITH 0.1MM OF EACH COMPOUND; CRYSTAL TRACKING ID 250075E5 (QLD9-3), PH 6.80, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K |