3KWB
Structure of CatK covalently bound to a dioxo-triazine inhibitor
Experimental procedure
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-02-13 |
Detector | MARRESEARCH |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 31.452, 69.338, 90.850 |
Unit cell angles | 90.00, 98.83, 90.00 |
Refinement procedure
Resolution | 27.470 - 2.020 |
R-factor | 0.202 |
Rwork | 0.194 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 2.202 |
Data reduction software | DENZO |
Data scaling software | SCALA (3.1.20) |
Phasing software | AMoRE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.461 | 2.120 |
High resolution limit [Å] | 2.017 | 2.010 |
Rmerge | 0.068 | 0.181 |
Number of reflections | 23819 | |
<I/σ(I)> | 13 | 4.1 |
Completeness [%] | 93.1 | 82.7 |
Redundancy | 2.3 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 3.4 | 298 | 30%(W/V) PEG 4000 and 150 mM Ammonium Sulfate pH 3.4 3 microliter of protein at 10 mg/ml and 2 microliter of reservoir solution. , VAPOR DIFFUSION, HANGING DROP, temperature 298K |