4QXM
Crystal structure of the InhA:GSK_SB713 complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2007-06-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 84.359, 83.627, 86.037 |
| Unit cell angles | 90.00, 115.31, 90.00 |
Refinement procedure
| Resolution | 45.575 - 2.196 |
| R-factor | 0.193 |
| Rwork | 0.191 |
| R-free | 0.22160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eny |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.084 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.776 | 2.280 |
| High resolution limit [Å] | 2.196 | 2.196 |
| Rmerge | 0.124 | |
| Number of reflections | 48167 | |
| <I/σ(I)> | 10.2 | 1.8 |
| Completeness [%] | 86.6 | 60.5 |
| Redundancy | 2.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 291 | 0.1 M N-(2-acetamido)iminodiacetic acid, pH 6.8, 6% v/v DMSO, 16% w/v PEG3350, 0.18 M ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
