4AQN
Crystal structure of pesticin from Y. pestis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 36.550, 86.780, 122.270 |
Unit cell angles | 90.00, 96.14, 90.00 |
Refinement procedure
Resolution | 29.819 - 1.980 |
R-factor | 0.192 |
Rwork | 0.190 |
R-free | 0.23690 |
Structure solution method | SAD |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.133 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | SHARP |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.000 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.100 | 0.650 |
Number of reflections | 52797 | |
<I/σ(I)> | 12.3 | 2 |
Completeness [%] | 99.2 | 98.1 |
Redundancy | 4.7 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 18% PEG 8000, 0.2 M MGCL2, 0.1 M HEPES PH 7.5 |