8VQ1
Pseudomonas fluorescens G150T isocyanide hydratase at 298 K XFEL data, thioimidate intermediate
Replaces: 8TSNExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | SLAC LCLS BEAMLINE MFX |
Synchrotron site | SLAC LCLS |
Beamline | MFX |
Temperature [K] | 298 |
Detector technology | CCD |
Collection date | 2021-04-10 |
Detector | RAYONIX MX340-HS |
Wavelength(s) | 1.033 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 72.136, 59.758, 56.110 |
Unit cell angles | 90.00, 115.88, 90.00 |
Refinement procedure
Resolution | 21.980 - 1.300 |
R-factor | 0.1383 |
Rwork | 0.137 |
R-free | 0.17130 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.005 |
RMSD bond angle | 0.787 |
Data reduction software | cctbx.xfel |
Data scaling software | cctbx.xfel.merge |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 21.980 | 1.320 |
High resolution limit [Å] | 1.300 | 1.300 |
Number of reflections | 52683 | 2580 |
<I/σ(I)> | 4.7 | 1.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 40.51 | 16.85 |
CC(1/2) | 0.970 | 0.527 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 8.8 | 298 | 15.5% PEG 3350, 125 MM MGCL2, AND 62 MM TRIS-HCL PH 8.8 |