5AFY
Thrombin in complex with 3-chloro-benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 113 |
Detector technology | CCD |
Collection date | 2013-07-18 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.373, 71.500, 72.636 |
Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
Resolution | 18.446 - 1.120 |
R-factor | 0.1228 |
Rwork | 0.122 |
R-free | 0.13820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ue7 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.445 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 18.450 | 1.160 |
High resolution limit [Å] | 1.120 | 1.120 |
Rmerge | 0.040 | 0.400 |
Number of reflections | 134540 | |
<I/σ(I)> | 25.7 | 2.5 |
Completeness [%] | 99.3 | 98.5 |
Redundancy | 3.1 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5 |