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 |
