Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 90 |
Detector technology | CCD |
Collection date | 2004-11-11 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.100, 59.780, 62.490 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.160 |
R-factor | 0.1371 |
Rwork | 0.137 |
R-free | 0.17790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nmy |
RMSD bond length | 0.017 |
RMSD bond angle | 0.040 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.200 |
High resolution limit [Å] | 1.160 | 1.160 |
Rmerge | 0.075 | 0.348 |
Number of reflections | 67949 | |
<I/σ(I)> | 14.6 | 3 |
Completeness [%] | 96.6 | 72.6 |
Redundancy | 5.6 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 298 | AMMONIUM SULFATE 40%, CITRATE PHOSPHATE BUFFER PH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298 K |