7MBO
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
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 | 2014-10-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.025, 69.588, 85.127 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.880 - 0.924 |
| R-factor | 0.1619 |
| Rwork | 0.162 |
| R-free | 0.16830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sor |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.874 | 53.874 | 0.975 |
| High resolution limit [Å] | 0.924 | 2.699 | 0.924 |
| Rmerge | 0.044 | 0.035 | 0.740 |
| Rmeas | 0.048 | 0.038 | 0.876 |
| Rpim | 0.018 | 0.015 | 0.457 |
| Total number of observations | 820542 | 40311 | 20495 |
| Number of reflections | 132503 | 6625 | 6625 |
| <I/σ(I)> | 18.23 | 46.73 | 1.3 |
| Completeness [%] | 90.1 | 97.6 | 42.9 |
| Completeness (spherical) [%] | 83.5 | 97.6 | 28.6 |
| Completeness (ellipsoidal) [%] | 90.1 | 97.6 | 42.9 |
| Redundancy | 6.19 | 6.08 | 3.09 |
| CC(1/2) | 0.999 | 0.999 | 0.581 |
| Anomalous completeness (spherical) | 81.0 | 97.3 | 22.4 |
| Anomalous completeness | 88.1 | 97.3 | 36.3 |
| Anomalous redundancy | 3.3 | 3.4 | 1.8 |
| CC(ano) | -0.186 | -0.191 | -0.035 |
| |DANO|/σ(DANO) | 0.7 | 0.8 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 100 MM MES, pH 6.5, 20% (W/V) PEG 6000, 10 MM CALCIUM ACETATE |
