4C4O
Structure of carbonyl reductase CPCR2 from Candida parapsilosis in complex with NADH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2013-06-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 66.720, 88.840, 118.200 |
| Unit cell angles | 90.00, 100.40, 90.00 |
Refinement procedure
| Resolution | 58.130 - 2.050 |
| R-factor | 0.20663 |
| Rwork | 0.205 |
| R-free | 0.24073 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rjw |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.914 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.8.0033) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.130 | 2.130 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.040 | 0.580 |
| Number of reflections | 85098 | |
| <I/σ(I)> | 18.7 | 2.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 0.1 M TRIS/HCL PH 8.0, 30% (W/V) PEG 3350 AND 2-METHYL-1,4-PENTANEDIOL (40% V/V); PROTEIN AT 70 MG/ML; SOAKED IN 10 MM NADH FOR 5 MIN PRIOR TO FLASH COOLING |
