6PAY
Structure of HsICDH1:Mg(II):ICT:NADPH(50%) complex reveals structural basis for observation of half-sites reactivity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-10-04 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 94.600, 74.600, 142.900 |
| Unit cell angles | 90.00, 95.20, 90.00 |
Refinement procedure
| Resolution | 47.105 - 2.199 |
| R-factor | 0.2246 |
| Rwork | 0.224 |
| R-free | 0.24220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t0l |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.581 |
| Data reduction software | HKL-2000 (v715) |
| Data scaling software | HKL-2000 (v715) |
| Phasing software | PHASER (2.7.16) |
| Refinement software | PHENIX ((dev_3525: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.105 | 2.240 |
| High resolution limit [Å] | 2.199 | 2.199 |
| Rmerge | 0.055 | 0.444 |
| Rmeas | 0.064 | 0.522 |
| Rpim | 0.033 | 0.271 |
| Number of reflections | 100492 | 6030 |
| <I/σ(I)> | 12.7 | 2.4 |
| Completeness [%] | 99.3 | 89.6 |
| Redundancy | 3.8 | 3.6 |
| CC(1/2) | 0.998 | 0.903 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | 20% PEG3350, 10% Tacsimate, pH 5.0 |
