7NPL
ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-05-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97626 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.120, 39.200, 90.450 |
Unit cell angles | 90.00, 105.38, 90.00 |
Refinement procedure
Resolution | 55.020 - 1.820 |
R-factor | 0.1937 |
Rwork | 0.192 |
R-free | 0.21840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in house |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.000 | 1.870 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.033 | 0.714 |
Number of reflections | 26992 | 642 |
<I/σ(I)> | 15.4 | |
Completeness [%] | 77.2 | 24.9 |
Redundancy | 3.1 | 2.4 |
CC(1/2) | 0.997 | 0.471 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 14% PEG1500 0.1M MES pH6.0 |