2RFH
Crystal Structure Analysis of CPA-2-benzyl-3-nitropropanoic acid complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-04-16 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.297, 62.698, 48.974 |
Unit cell angles | 90.00, 96.99, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.700 |
R-factor | 0.195 |
Rwork | 0.193 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.362 |
Data reduction software | HKL-2000 |
Data scaling software | d*TREK (8.0SSI) |
Phasing software | CCP4 |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.420 | 38.420 | 1.760 |
High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
Rmerge | 0.045 | 0.046 | 0.089 |
Total number of observations | 20930 | 18215 | |
Number of reflections | 27657 | ||
<I/σ(I)> | 30.2 | 41.2 | 14.9 |
Completeness [%] | 98.7 | 97.4 | 97.5 |
Redundancy | 7.16 | 7.06 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | soaking | 7.5 | 277 | LiCl, Tris, pH 7.5, soaking, temperature 277K |