4AY3
Crystal structure of Bacillus anthracis PurE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-03-17 |
Detector | QUANTUM |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 86.876, 86.876, 131.370 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.530 - 1.760 |
R-factor | 0.15301 |
Rwork | 0.152 |
R-free | 0.17789 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1xmp |
RMSD bond length | 0.009 |
RMSD bond angle | 1.451 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0027) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.820 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.060 | 0.370 |
Number of reflections | 57503 | |
<I/σ(I)> | 56.69 | 8.07 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 10.9 | 10.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.75M SODIUM ACETATE, 0.1M CACODYLATE PH 6.5 |