Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-07-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 85.246, 46.762, 100.528 |
Unit cell angles | 90.00, 114.33, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.750 |
R-factor | 0.20155 |
Rwork | 0.199 |
R-free | 0.23941 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4fs8 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.489 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
Rmerge | 0.049 | 0.510 | |
Number of reflections | 35321 | ||
<I/σ(I)> | 27.52 | 2.56 | |
Completeness [%] | 96.8 | 99.1 | 88.2 |
Redundancy | 6.2 | 6.2 | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7 | 293 | 20% PEG 3000 0.2 M Calcium Acetate 0.1 M Tris-Hcl pH 7.0, 2mM As(III), EVAPORATION, temperature 293K |