7YB2
Crystal Structure of anthrol reductase (CbAR) in complex with NADP+ and emodin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NFPSS BEAMLINE BL19U1 |
| Synchrotron site | NFPSS |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 66.797, 123.362, 126.111 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.890 - 1.850 |
| R-factor | 0.15285 |
| Rwork | 0.151 |
| R-free | 0.18763 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3is3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.759 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
| Rmerge | 0.999 | 0.047 | 0.569 |
| Total number of observations | 1074411 | ||
| Number of reflections | 89048 | 4816 | 3968 |
| <I/σ(I)> | 8.3 | ||
| Completeness [%] | 99.1 | 100 | 90.3 |
| Redundancy | 12.1 | 12.1 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M HEPES pH 7.5, 15% isopropanol and 20% PEG4000 |
