4P39
Crystal structure of the human C5aR antagonist C5a-A8
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-24 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 69.350, 83.240, 119.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.644 - 2.401 |
R-factor | 0.2247 |
Rwork | 0.224 |
R-free | 0.23770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hqa |
RMSD bond length | 0.002 |
RMSD bond angle | 0.463 |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.3_1479)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.500 | |
High resolution limit [Å] | 2.400 | 30.000 | 2.400 |
Rmerge | 0.080 | 0.032 | 0.552 |
Rmeas | 0.088 | 0.040 | 0.604 |
Total number of observations | 85853 | ||
Number of reflections | 13812 | 8 | 1541 |
<I/σ(I)> | 17.07 | 26.28 | 3.81 |
Completeness [%] | 99.6 | 66.7 | 98.5 |
Redundancy | 6.2 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 277 | 20% 2-propanol, 20% PEG 4000, 0.1 M Na citrate pH 5.6 |