1DNW
HUMAN MYELOPEROXIDASE-CYANIDE-THIOCYANATE COMPLEX
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 84 |
| Detector technology | IMAGE PLATE |
| Collection date | 1999-07-01 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 111.260, 63.770, 92.600 |
| Unit cell angles | 90.00, 97.51, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.900 |
| Rwork | 0.197 |
| R-free | 0.22400 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.718 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (3.851) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.057 | 0.193 |
| Number of reflections | 95046 | |
| <I/σ(I)> | 14.9 | |
| Completeness [%] | 94.6 | 90.6 |
| Redundancy | 2.7 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor Diffusion, Hanging Drop with Macro Seeding | 5.5 | 295 | Co-crystal grown from sodium cyanide, sodium acetate, ammonium, sulfate, calcium chloride, and PEG MW 8000. It was subsequently equilibrated with a substitute mother liquor containing sodium thiocyanate, pH 5.5, Vapor Diffusion, Hanging Drop with Macro Seeding, temperature 22K |
