9ASS
Crystal Structure of Neutrophil Elastase Inhibited by Eap4 from S. aureus
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-06-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | F 2 2 2 |
Unit cell lengths | 94.621, 127.383, 148.675 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.510 - 1.750 |
R-factor | 0.1896 |
Rwork | 0.189 |
R-free | 0.21240 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.797 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
Rmerge | 0.205 | 0.107 | 1.560 |
Rmeas | 0.215 | 0.112 | 1.692 |
Rpim | 0.064 | 0.032 | 0.641 |
Total number of observations | 447621 | ||
Number of reflections | 44585 | 4631 | 4342 |
<I/σ(I)> | 9.3 | ||
Completeness [%] | 99.4 | 99.7 | 97.8 |
Redundancy | 10 | 12.2 | 5.5 |
CC(1/2) | 0.809 | 0.991 | 0.580 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.01 M zinc sulfate heptahydrate 0.1M MES (pH 6.5) 25% (v/v) peg-550MME |