3KIJ
Crystal structure of the human PDI-peroxidase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X12 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-11-29 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.89997 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 90.430, 122.300, 70.180 |
| Unit cell angles | 90.00, 117.90, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| R-factor | 0.21059 |
| Rwork | 0.209 |
| R-free | 0.24811 |
| Structure solution method | Phaser_MR |
| Starting model (for MR) | 2gs3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.352 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.900 | 1.846 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.071 | 0.260 |
| Number of reflections | 61998 | |
| <I/σ(I)> | 16 | 5.7 |
| Completeness [%] | 99.3 | 99.3 |
| Redundancy | 5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 295.15 | 2.5M ammonium sulfate, 0.1M 2-(N-morpholino)ethanesulfonic acid, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 295.15K |
