1XMP
Crystal Structure of PurE (BA0288) from Bacillus anthracis at 1.8 Resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS BEAMLINE PX9.6 |
Synchrotron site | SRS |
Beamline | PX9.6 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-04-30 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.87000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 168.263, 76.484, 102.675 |
Unit cell angles | 90.00, 96.68, 90.00 |
Refinement procedure
Resolution | 31.140 - 1.800 |
R-factor | 0.1693 |
Rwork | 0.167 |
R-free | 0.20549 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qcz |
RMSD bond length | 0.012 |
RMSD bond angle | 1.289 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.081 | 0.598 |
Number of reflections | 120128 | |
<I/σ(I)> | 17.5 | 2.5 |
Completeness [%] | 99.5 | 95.4 |
Redundancy | 3.7 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | PEG 4000, sodium formate, TRIS, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |