3Q77
Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X31 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X31 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-08-20 |
Detector | MAR scanner 345 mm plate |
Spacegroup name | P 63 |
Unit cell lengths | 73.732, 73.732, 70.658 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 24.134 - 1.998 |
R-factor | 0.1608 |
Rwork | 0.159 |
R-free | 0.20320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hne |
RMSD bond length | 0.008 |
RMSD bond angle | 1.152 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.134 | 2.070 |
High resolution limit [Å] | 1.998 | 2.000 |
Rmerge | 0.090 | 0.350 |
Number of reflections | 14498 | |
<I/σ(I)> | 20.4 | 2.8 |
Completeness [%] | 97.2 | 79.7 |
Redundancy | 11 | 10.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 20% w/v PEG3350, 0.2 M ammonium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 293K |