7NI3
CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-03-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9786 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 92.660, 63.640, 111.030 |
Unit cell angles | 90.00, 97.15, 90.00 |
Refinement procedure
Resolution | 30.610 - 2.100 |
R-factor | 0.177 |
Rwork | 0.175 |
R-free | 0.22400 |
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 | STARANISO (0.5.21) |
Phasing software | PHASER (2.2.19) |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.200 | 2.150 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.101 | 0.399 |
Number of reflections | 56557 | 2829 |
<I/σ(I)> | 9.8 | 2.9 |
Completeness [%] | 83.4 | 98.6 |
Redundancy | 3 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 18% PEG 3350, 100 MM NACL, PROTEIN IN 50 MM AMMONIUM ACETATE, 2 MM CACL, 20 MM SODIUM ACETATE PH 5.5 |