6NLG
1.50 A resolution structure of BfrB (C89S/K96C) from Pseudomonas aeruginosa in complex with a small molecule fragment (analog 1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-12-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 153.814, 153.814, 153.406 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.352 - 1.500 |
| R-factor | 0.1505 |
| Rwork | 0.150 |
| R-free | 0.15810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4tof |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.039 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER (2.5.2) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.840 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.106 | 1.850 |
| Rmeas | 0.108 | 1.897 |
| Rpim | 0.024 | 0.417 |
| Number of reflections | 168538 | 8167 |
| <I/σ(I)> | 19.2 | 2.2 |
| Completeness [%] | 99.6 | 98.9 |
| Redundancy | 19.9 | 20.1 |
| CC(1/2) | 0.999 | 0.768 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 35% (v/v) 2-methyl-2,4-pentanediol, 0.1M MES, 0.2M Li2SO4 |
