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 |
