6VLV
Factor XIa in complex with compound 11
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-10-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.230, 59.880, 67.900 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.720 |
R-factor | 0.1735 |
Rwork | 0.172 |
R-free | 0.19840 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.15) |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 59.880 | 59.880 | 1.760 |
High resolution limit [Å] | 1.720 | 7.690 | 1.720 |
Rmerge | 0.022 | 0.487 | |
Rmeas | 0.059 | 0.025 | 0.578 |
Rpim | 0.023 | 0.010 | 0.227 |
Total number of observations | 167252 | 1967 | 12131 |
Number of reflections | 26300 | 353 | 1918 |
<I/σ(I)> | 21.3 | 50.5 | 3.8 |
Completeness [%] | 99.9 | 99.1 | 99.9 |
Redundancy | 6.4 | 5.6 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5 | 293 | 0.1 M CITRATE pH 5.0 32.0 w/v polyethylene glycol 4000 |