8D4W
Asymmetric ene-reduction of alpha,beta-unsaturated compounds using MSMEG_2850
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | I 41 3 2 |
Unit cell lengths | 128.809, 128.809, 128.809 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.540 - 1.350 |
R-factor | 0.1891 |
Rwork | 0.188 |
R-free | 0.20250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y9i |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.540 | 45.540 | 1.370 |
High resolution limit [Å] | 1.350 | 7.400 | 1.350 |
Rmerge | 0.135 | 0.042 | 9.990 |
Total number of observations | 3067306 | ||
Number of reflections | 40092 | 306 | 1953 |
<I/σ(I)> | 23.8 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 76.5 | 59.7 | 79 |
CC(1/2) | 1.000 | 0.999 | 0.350 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 1.3 M potassium phosphate, 0.7 M sodium phosphate |