5D62
MOA-Z-VAD-fmk complex, inverted orientation
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 | 2012-07-16 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 120.998, 120.998, 99.957 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.410 - 1.700 |
| R-factor | 0.17085 |
| Rwork | 0.169 |
| R-free | 0.19823 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ef2 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.035 |
| Data reduction software | XDS (VERSION September 26, 2012) |
| Data scaling software | XSCALE (VERSION September 26, 2012) |
| Phasing software | PHASER (2.5.1) |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.410 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.090 | 0.500 |
| Number of reflections | 47195 | |
| <I/σ(I)> | 12.2 | 1.8 |
| Completeness [%] | 98.4 | 90.6 |
| Redundancy | 4.7 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293.15 | 0.1 M imidazole pH 8.0, 10% PEG 8000, 5% DMSO, 0.2 M calcium acetate |
