4H23

Cytochrome P411BM3-CIS cyclopropanation catalyst

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 2 21 21
Unit cell lengths	63.158, 124.455, 127.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.900 - 3.300
R-factor	0.1833
Rwork	0.179
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1JPZ CHAIN B
RMSD bond length	0.016
RMSD bond angle	1.652
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.901	44.901	3.480
High resolution limit [Å]	3.300	10.440	3.300
Rmerge		0.053	0.514
Total number of observations		2468	12251
Number of reflections	15774
<I/σ(I)>	11.8	10.8	1.2
Completeness [%]	99.9	98.9	100
Redundancy	5.3	4.3	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	300	0.1 M sodium cacodylate, pH 5.8, 17% PEG3350, 0.14 M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 300K