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 |