7AYG
oxalyl-CoA decarboxylase from Methylorubrum extorquens with bound TPP and ADP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97242 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 160.176, 181.798, 202.366 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.300 - 1.900 |
| R-factor | 0.1766 |
| Rwork | 0.176 |
| R-free | 0.20780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ji6 |
| Data reduction software | XDS (BUILT20200417) |
| Data scaling software | XSCALE (BUILT20200417) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.300 | 39.107 | 2.000 |
| High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
| Rmerge | 0.107 | 0.048 | 0.825 |
| Rmeas | 0.118 | 0.053 | 0.915 |
| Rpim | 0.049 | 0.022 | 0.386 |
| Total number of observations | 82630 | 355003 | |
| Number of reflections | 455609 | 14697 | 65577 |
| <I/σ(I)> | 8.8 | 20.5 | 2.2 |
| Completeness [%] | 99.0 | 96.6 | 98.3 |
| Redundancy | 5.7 | 5.6 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 288.15 | 45 % w/v Pentaerythritol ethoxylate (3/4 EO/OH), 100 mM Sodium acetate pH 4.6, 400 mM Potassium chloride |
