Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 12.3.1 |
Synchrotron site | ALS |
Beamline | 12.3.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-21 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.1158 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 211.656, 433.909, 623.532 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.994 - 3.940 |
R-factor | 0.2494 |
Rwork | 0.249 |
R-free | 0.26920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4v9d |
RMSD bond length | 0.004 |
RMSD bond angle | 0.954 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 59.994 | 59.994 | 4.040 |
High resolution limit [Å] | 3.940 | 30.000 | 3.940 |
Rmerge | 0.571 | 0.039 | 2.465 |
Rmeas | 0.609 | 0.042 | 2.693 |
Number of reflections | 501982 | 1073 | 36044 |
<I/σ(I)> | 3.58 | 37.94 | 0.85 |
Completeness [%] | 99.9 | 81.9 | 99.8 |
Redundancy | 8.172 | 7.014 | 6.141 |
CC(1/2) | 0.994 | 0.999 | 0.275 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 289 | PEG 2000, PEP629, potassium thiocyanate, tris acetate |