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