4D76
Human FXIa in complex with small molecule inhibitors.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-03-10 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | I 2 3 |
Unit cell lengths | 121.395, 121.395, 121.395 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 85.840 - 1.770 |
R-factor | 0.1843 |
Rwork | 0.183 |
R-free | 0.21032 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.283 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.100 | 1.870 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmerge | 0.060 | |
Number of reflections | 28921 | |
<I/σ(I)> | 23.7 | 1.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 20 | 20.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL |