4I6O
Crystal structure of chemically synthesized human anaphylatoxin C3a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-10-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95370 |
Spacegroup name | P 63 |
Unit cell lengths | 68.285, 68.285, 39.266 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.420 - 2.140 |
R-factor | 0.21839 |
Rwork | 0.208 |
R-free | 0.26793 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.907 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.270 | 2.200 |
High resolution limit [Å] | 2.140 | 2.140 |
Rmerge | 0.106 | 0.787 |
Number of reflections | 5870 | |
<I/σ(I)> | 15.9 | 3.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 22.1 | 22 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | VAPOR DIFFUSION, HANGING DROP, 1 uL 5 mg/mL lyophilized C3a in 2 mM hydrochloric acid + 1 uL reservoir (0.1 M Tris-HCl, 0.2 M ammonium phosphate monobasic, 49-51% v/v MPD, pH 8.5) against 500 uL reservoir, prepared at 277K, incubated at 281K for 96 hours, stored at 277K, rhomboid-shaped crystals appeared after 6 days and grew to a final size of 0.5 x 0.2 x 0.2 mm |