4DL1
Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL ARRAY DETECTOR |
| Collection date | 2010-12-03 |
| Detector | PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.829, 242.636, 151.505 |
| Unit cell angles | 90.00, 91.19, 90.00 |
Refinement procedure
| Resolution | 128.490 - 2.000 |
| R-factor | 0.19327 |
| Rwork | 0.190 |
| R-free | 0.24617 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.172 |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 242.636 | 242.636 | 2.000 |
| High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
| Rmerge | 0.051 | 0.493 | |
| Number of reflections | 335809 | ||
| <I/σ(I)> | 7.1 | 9.7 | 1.6 |
| Completeness [%] | 93.3 | 96.8 | 67.4 |
| Redundancy | 3.1 | 3.3 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 298 | 27% PEG 3350, 0.25 M CaCl2, betaine HCl, pH 5.5, vapor diffusion, temperature 298K |
