1ZML
Crystal Structure of the Catalytic Domain of Factor XI in complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenethyl)guanidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 123 |
Detector technology | IMAGE PLATE |
Collection date | 2003-06-13 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 3 |
Unit cell lengths | 121.291, 121.291, 121.291 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.590 - 2.250 |
Rwork | 0.203 |
R-free | 0.22900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1zhr |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNX (2002) |
Refinement software | CNX (2002) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.590 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.096 | 0.350 |
Number of reflections | 14228 | |
<I/σ(I)> | 17.9 | 5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 283 | Ammonium Sulfate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 283K |