4AJJ
rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-17 |
| Detector | RIGAKU SATURN 944 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.141, 81.892, 128.986 |
| Unit cell angles | 90.00, 96.06, 90.00 |
Refinement procedure
| Resolution | 25.620 - 1.750 |
| R-factor | 0.1458 |
| Rwork | 0.144 |
| R-free | 0.17300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL RAT LDHA STRUCTURE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 128.270 | 1.840 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.050 | 0.440 |
| Number of reflections | 99037 | |
| <I/σ(I)> | 14.3 | 1.7 |
| Completeness [%] | 76.5 | 14.9 |
| Redundancy | 3.2 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 1.5M SODIUM MALONATE PH 7.0, 2% GLYCEROL |
