5EXN
FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
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 | 2015-02-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.890, 69.120, 85.320 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.030 - 1.490 |
| R-factor | 0.1712 |
| Rwork | 0.170 |
| R-free | 0.19500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sor |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.660 | 1.670 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.374 | |
| Number of reflections | 38508 | |
| <I/σ(I)> | 17.5 | 4 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.3 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 100 MM SODIUM CITRATE, PH 5.0, 36%(w/v) PEG4000 |
