7QZR
Structure of native leukocyte myeloperoxidase in complex with the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 213.15 |
Detector technology | PIXEL |
Collection date | 2020-11-18 |
Detector | DECTRIS PILATUS3 X 2M |
Wavelength(s) | 0.873 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 112.085, 112.085, 249.949 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.810 - 2.180 |
R-factor | 0.2059 |
Rwork | 0.204 |
R-free | 0.24380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uzu |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | autoPROC |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.814 | 19.814 | 2.327 |
High resolution limit [Å] | 2.180 | 6.422 | 2.180 |
Rmerge | 0.280 | 0.092 | 1.220 |
Rmeas | 0.300 | 0.097 | 1.355 |
Rpim | 0.105 | 0.032 | 0.582 |
Total number of observations | 525797 | 30850 | 18209 |
Number of reflections | 68945 | 3446 | 3448 |
<I/σ(I)> | 6.19 | 14.78 | 1.57 |
Completeness [%] | 92.9 | 100 | 48.4 |
Completeness (spherical) [%] | 82.4 | 100.0 | 23.5 |
Completeness (ellipsoidal) [%] | 92.9 | 100.0 | 48.4 |
Redundancy | 7.63 | 8.95 | 5.28 |
CC(1/2) | 0.988 | 0.997 | 0.512 |
Anomalous completeness (spherical) | 82.0 | 100.0 | 24.0 |
Anomalous completeness | 92.6 | 100.0 | 48.6 |
Anomalous redundancy | 4.0 | 5.1 | 2.7 |
CC(ano) | -0.080 | -0.323 | 0.000 |
|DANO|/σ(DANO) | 0.7 | 0.6 | 0.8 |
Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
2.179 Å | 1.000, 1.000, 1.000 |
2.179 Å | 0.000, 0.000, 0.000 |
2.486 Å | 0.000, 0.000, 0.000 |
Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 298 | 8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane |