4AJO
rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-12 |
| Detector | RIGAKU SATURN 944 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.071, 82.302, 129.299 |
| Unit cell angles | 90.00, 96.26, 90.00 |
Refinement procedure
| Resolution | 69.310 - 1.960 |
| R-factor | 0.15079 |
| Rwork | 0.149 |
| R-free | 0.18716 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL RAT LDHA STRUCTURE |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.248 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 82.300 | 2.070 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.060 | 0.250 |
| Number of reflections | 89333 | |
| <I/σ(I)> | 15.9 | 3.5 |
| Completeness [%] | 96.4 | 79.4 |
| Redundancy | 3.4 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 1.5M SODIUM MALONATE PH 7.0, 2% GLYCEROL |
