4YES
Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium
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 | 2013-11-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.770, 71.190, 72.810 |
| Unit cell angles | 90.00, 100.64, 90.00 |
Refinement procedure
| Resolution | 21.960 - 1.500 |
| R-factor | 0.2095 |
| Rwork | 0.209 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1a2c |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | BUSTER-TNT (2.11.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 3.230 | 1.500 |
| Rmerge | 0.053 | 0.037 | 0.547 |
| Total number of observations | 177031 | ||
| Number of reflections | 53201 | ||
| <I/σ(I)> | 9.7 | 27.3 | 1.8 |
| Completeness [%] | 95.4 | 99.5 | 80.2 |
| Redundancy | 3.3 | 3.4 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 28 % PEG 2000 MMe, 100mM BisTris |
