5A0B
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | MAR MAR IP |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 77.459, 77.459, 149.625 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.940 - 2.230 |
R-factor | 0.17495 |
Rwork | 0.173 |
R-free | 0.21816 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.023 |
RMSD bond angle | 1.914 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.190 | 2.330 |
High resolution limit [Å] | 2.210 | 2.210 |
Rmerge | 0.060 | 0.180 |
Number of reflections | 27533 | |
<I/σ(I)> | 11.8 | 4.5 |
Completeness [%] | 92.7 | 80.2 |
Redundancy | 2.2 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 15% PEG6000, 0.2M AMMONIUM CITRATE |