Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-03-14 |
Detector | MARRESEARCH |
Spacegroup name | H 3 2 |
Unit cell lengths | 224.664, 224.664, 336.361 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 169.031 - 2.800 |
R-factor | 0.173 |
Rwork | 0.169 |
R-free | 0.24730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x0x |
RMSD bond length | 0.015 |
RMSD bond angle | 1.596 |
Data reduction software | MOSFLM |
Data scaling software | TRUNCATE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 84.210 | 2.820 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.150 | 0.580 |
Number of reflections | 75099 | |
<I/σ(I)> | 12.93 | 2.3 |
Completeness [%] | 93.7 | 96.8 |
Redundancy | 5.97 | 5.54 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | LITHIUM SULPHATE 1.5M, SODIUM CHLORIDE BUFFER PH 6. |