4WG2
P411BM3-CIS T438S I263F regioselective C-H amination catalyst
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9795 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 206.897, 206.897, 119.385 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.000 - 2.660 |
R-factor | 0.19859 |
Rwork | 0.197 |
R-free | 0.23502 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.366 |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 40.000 |
High resolution limit [Å] | 2.660 |
Number of reflections | 70732 |
<I/σ(I)> | 11 |
Completeness [%] | 100.0 |
Redundancy | 13.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.1 M Tris/HCl pH = 7, 2.0 M ammonium sulfate, 0.2 M lithium sulfate 12 mg/ml protein |