5D8R
2.50A resolution structure of BfrB (E81A) from Pseudomonas aeruginosa
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 | 2014-11-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 128.476, 186.340, 200.684 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.786 - 2.500 |
R-factor | 0.168 |
Rwork | 0.165 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3is7 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.999 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.1) |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.850 | 48.850 | 2.550 |
High resolution limit [Å] | 2.500 | 12.990 | 2.500 |
Rmerge | 0.175 | 0.034 | 1.168 |
Rpim | 0.075 | 0.014 | 0.554 |
Total number of observations | 537539 | 3952 | 24590 |
Number of reflections | 83211 | ||
<I/σ(I)> | 10.6 | 36.6 | 1.5 |
Completeness [%] | 100.0 | 97.2 | 100 |
Redundancy | 6.5 | 6 | 5.5 |
CC(1/2) | 0.994 | 0.999 | 0.589 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 2.4 M sodium malonate |