Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 95 |
Detector technology | IMAGE PLATE |
Collection date | 2005-05-27 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.54182 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.440, 88.840, 105.390 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 67.420 - 2.100 |
R-factor | 0.2226 |
Rwork | 0.220 |
R-free | 0.26480 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.011 |
RMSD bond angle | 1.208 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Phasing software | BUSTER-TNT (1.3.1) |
Refinement software | BUSTER-TNT (1.3.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.044 | 0.469 |
Number of reflections | 46716 | |
<I/σ(I)> | 11.6 | 2.2 |
Completeness [%] | 98.2 | 98.1 |
Redundancy | 3.68 | 3.66 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 277 | 10-30% MPD OR ISOPROPANOL, 100 mM IMIDAZOLE, 1 mM SR12813, pH 7, VAPOR DIFFUSION, temperature 277K |