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 |