4BTU
Factor Xa in complex with the dual thrombin-FXa inhibitor 57.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-04-18 |
Detector | MARRESEARCH |
Spacegroup name | P 32 |
Unit cell lengths | 55.760, 55.760, 173.140 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.510 - 2.370 |
R-factor | 0.17284 |
Rwork | 0.169 |
R-free | 0.24761 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | IN-HOUSE FACTOR XA STRUCTURE |
RMSD bond length | 0.005 |
RMSD bond angle | 0.968 |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.760 | 2.450 |
High resolution limit [Å] | 2.370 | 2.370 |
Rmerge | 0.090 | 0.410 |
Number of reflections | 24437 | |
<I/σ(I)> | 9.4 | 2.8 |
Completeness [%] | 100.0 | 100 |
Redundancy | 3.2 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | PROTEIN SOLUTION: 8 MG/ML REMARK 280 DESGLA FACTOR XA, 5 MM MES (PH 6.0), 5 MM CACL2, 100 MM REMARK 280 BENZAMIDINE. RESERVOIR SOLUTION: 18-20% PEG600, 50 MM MES REMARK 280 (PH 5.7). HANGING DROP SETUP. |