Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X9A |
Synchrotron site | NSLS |
Beamline | X9A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-08-27 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 46.651, 20.987, 14.449 |
Unit cell angles | 90.00, 94.66, 90.00 |
Refinement procedure
Resolution | 12.710 - 1.050 |
R-factor | 0.1254 |
Rwork | 0.125 |
Structure solution method | AB INITIO PHASING |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | SHELXS |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 12.710 | 1.090 |
High resolution limit [Å] | 1.050 | 1.050 |
Rmerge | 0.239 | |
Number of reflections | 6913 | |
<I/σ(I)> | 15.5 | 20 |
Completeness [%] | 93.6 | 99.7 |
Redundancy | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | ACETIC ACID AND ETHANOL (1:1 V/V) MIXTURE, VAPOR DIFFUSION, SITTING DROP, temperature 298K |