7NI1
CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-08-30 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9786 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 93.220, 63.820, 111.340 |
Unit cell angles | 90.00, 97.24, 90.00 |
Refinement procedure
Resolution | 46.240 - 2.110 |
R-factor | 0.219 |
Rwork | 0.217 |
R-free | 0.25600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cxp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.040 |
Data reduction software | XDS (1.1.7) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.800 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.170 | 0.552 |
Rmeas | 0.200 | 0.663 |
Rpim | 0.089 | 0.304 |
Number of reflections | 73815 | 5070 |
<I/σ(I)> | 13.3 | 1.08 |
Completeness [%] | 98.2 | 92 |
Redundancy | 4.7 | 4.4 |
CC(1/2) | 0.910 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 18% PEG 3350, 100 MM NACL, PROTEIN BUFFER CONTAINED 50 MM AMMOIUM SULPHATE, 20 MM AMMONIUM ACETATE PH 5.5 AND 2 MM CACL |