6TQ5
Alcohol dehydrogenase from Candida magnoliae DSMZ 70638 (ADHA): complex with NADP+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-05-03 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.972640 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 76.115, 113.136, 124.206 |
| Unit cell angles | 90.00, 94.04, 90.00 |
Refinement procedure
| Resolution | 83.550 - 1.600 |
| R-factor | 0.1439 |
| Rwork | 0.141 |
| R-free | 0.19660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6tq3 |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.505 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 84.000 | 45.540 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.170 | 0.146 | 1.038 |
| Rmeas | 0.200 | 0.170 | 1.228 |
| Rpim | 0.104 | 0.085 | 0.645 |
| Total number of observations | 3248 | 23507 | |
| Number of reflections | 134154 | 872 | 6625 |
| <I/σ(I)> | 6 | 12.8 | 2 |
| Completeness [%] | 97.4 | 99.2 | 97.5 |
| Redundancy | 3.6 | 3.7 | 3.5 |
| CC(1/2) | 0.982 | 0.974 | 0.398 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 20% w/v PEG 3350, 0.2 M sodium citrate. |
