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 |
