4AJ4
rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-21 |
Detector | RIGAKU SATURN 944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.205, 82.066, 128.799 |
Unit cell angles | 90.00, 96.17, 90.00 |
Refinement procedure
Resolution | 27.490 - 1.900 |
R-factor | 0.19773 |
Rwork | 0.195 |
R-free | 0.24551 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | INTERNAL RAT LDHA STRUCTURE |
RMSD bond length | 0.012 |
RMSD bond angle | 1.441 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.630 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.350 | 0.350 |
Number of reflections | 71058 | |
<I/σ(I)> | 9.8 | 2 |
Completeness [%] | 70.0 | 30.6 |
Redundancy | 2.95 | 2.27 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 1.5 M NA MALONATE PH 7.0, 2 % GYCEROL |