4LXB
Crystal Structure Analysis of thrombin in complex with compound D58
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-06-25 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.623, 71.274, 72.858 |
Unit cell angles | 90.00, 100.84, 90.00 |
Refinement procedure
Resolution | 34.680 - 1.610 |
R-factor | 0.1918 |
Rwork | 0.190 |
R-free | 0.22840 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.670 |
High resolution limit [Å] | 1.610 | 3.470 | 1.610 |
Rmerge | 0.049 | 0.027 | 0.672 |
Number of reflections | 38471 | ||
<I/σ(I)> | 12.7 | ||
Completeness [%] | 83.4 | 66.6 | 86.3 |
Redundancy | 7.3 | 7.1 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 277 | 0.1 M SODIUM PHASPHATE PH=7.3, 20% PEG8000, 5MG/ML THROMBIN, 0.2 M NACL, 1 mM INHIBNITOR, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |