Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-01-14 |
Detector | RIGAKU |
Wavelength(s) | 1.54178 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 68.920, 108.088, 43.883 |
Unit cell angles | 90.00, 115.11, 90.00 |
Refinement procedure
Resolution | 27.020 - 1.650 |
R-factor | 0.176 |
Rwork | 0.174 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1CMI B |
RMSD bond length | 0.010 |
RMSD bond angle | 0.790 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.710 |
High resolution limit [Å] | 1.650 | 3.555 | 1.650 |
Rmerge | 0.025 | 0.022 | 0.060 |
Number of reflections | 31482 | 3355 | 2117 |
<I/σ(I)> | 47.5 | ||
Completeness [%] | 90.4 | 95.3 | 60.7 |
Redundancy | 2.78 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 298 | 18% PEG3350, 0.2M di-ammonium citrate pH 4.8 |