5PB5
human factor VIIa in complex with 1-[[3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea at 1.84A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-06-19 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54177 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 95.037, 95.037, 116.512 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.510 - 1.840 |
| R-factor | 0.186 |
| Rwork | 0.185 |
| R-free | 0.19980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | inhouse model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.427 |
| Data reduction software | DENZO |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0077) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.670 | 1.940 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.063 | 0.363 |
| Number of reflections | 46187 | |
| <I/σ(I)> | 22.22 | 4.5 |
| Completeness [%] | 98.5 | 90.1 |
| Redundancy | 9.57 | 7.07 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 16 mg/ml protein in 20mM Tris/HCl pH 8.4, 5 mM benzamidine, 0.1 M NaCl, 50 mM CaCl2 mixed 1+1 with 32-35% AMMONIUM SULPHATE, 2% PEG 4000, 0.1 M Bicine-NaOH pH 8.5, 15% glycerol |
