Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-04 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.93930 |
Spacegroup name | P 31 1 2 |
Unit cell lengths | 61.970, 61.970, 228.365 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.972 - 1.500 |
R-factor | 0.2143 |
Rwork | 0.212 |
R-free | 0.26140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3k82 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.970 | 19.970 | 1.530 |
High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
Rmerge | 0.072 | 0.043 | 0.328 |
Rmeas | 0.077 | 0.046 | 0.353 |
Rpim | 0.026 | 0.013 | 0.130 |
Total number of observations | 618089 | 5627 | 28816 |
Number of reflections | 80715 | 447 | 3951 |
<I/σ(I)> | 16.6 | 27.7 | 5.1 |
Completeness [%] | 99.6 | 82.5 | 100 |
Redundancy | 7.7 | 12.6 | 7.3 |
CC(1/2) | 0.998 | 0.998 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 0.2 M AMMONIUM SULPHATE, 30% PEG 4000 |