4AL4
rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- yl)amino)3-oxo-propyl)carbamoylamino)ethoxy)phenyl)methylpropanedioic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-02 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.356, 82.696, 129.672 |
| Unit cell angles | 90.00, 96.49, 90.00 |
Refinement procedure
| Resolution | 64.420 - 1.780 |
| R-factor | 0.1904 |
| Rwork | 0.188 |
| R-free | 0.22860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL RAT LDHA STRUCTURE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | XDS (VERSION MAY 10 2010) |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 128.840 | 1.880 |
| High resolution limit [Å] | 1.780 | 1.830 |
| Rmerge | 0.070 | 0.460 |
| Number of reflections | 114880 | |
| <I/σ(I)> | 12.2 | 1.3 |
| Completeness [%] | 91.7 | 66 |
| Redundancy | 3.2 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 1.5 M NA MALONATE PH 7.0, 2% GLYCEROL |
