4AUB
the complex Structure of the bacterial aldo-keto reductase AKR14A1 with NADP and citrate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.813, 191.092, 97.303 |
| Unit cell angles | 90.00, 105.97, 90.00 |
Refinement procedure
| Resolution | 95.350 - 2.050 |
| R-factor | 0.20344 |
| Rwork | 0.202 |
| R-free | 0.23819 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1exb |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.788 |
| Data reduction software | HKL |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.800 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.100 | 0.870 |
| Number of reflections | 194971 | |
| <I/σ(I)> | 20.3 | 2.8 |
| Completeness [%] | 97.3 | 95 |
| Redundancy | 4.8 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.4 | 0.1M CITRATE BUFFER (PH 5.4), 18% W/V PEG 2000 MME AND 0.2 M AMMONIUM SULPHATE SUPPLEMENTED WITH 1 MM NADP |
