5EGM
Development of a novel tricyclic class of potent and selective FIXa inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 95 |
Detector technology | IMAGE PLATE |
Collection date | 2013-01-30 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.541780 |
Spacegroup name | H 3 |
Unit cell lengths | 99.298, 99.298, 94.685 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 23.250 - 1.841 |
R-factor | 0.1492 |
Rwork | 0.148 |
R-free | 0.17140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rfn |
RMSD bond length | 0.010 |
RMSD bond angle | 1.100 |
Data reduction software | XDS (VERSION September 2) |
Data scaling software | autoPROC |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.470 | 1.848 |
High resolution limit [Å] | 1.841 | 1.841 |
Rmerge | 0.052 | 0.495 |
Number of reflections | 29836 | |
<I/σ(I)> | 16 | 2.7 |
Completeness [%] | 98.9 | 98.2 |
Redundancy | 3.5 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 295 | 50 MM CHES, PH 9.0, 1.3 M TRI-SODIUM REMARK 280 CITRATE AND 3 MM COMPOUND (CROSS SEEDED WITH CRYSTALS GROWN FROM REMARK 280 50 MM TRIS, PH 7.2, 1.45 M AMMONIUM SULFATE, 2.0 M SODIUM REMARK 280 CHLORIDE AND 3 MM COMPOUND) |