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 |
