5L1T

X-ray Structure of M77S mutant of Cytochrome P450 PntM with pentalenolactone F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	44.682, 164.598, 83.507
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.754 - 2.082
R-factor	0.1617
Rwork	0.160
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x9p
RMSD bond length	0.008
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.850	45.850	2.140
High resolution limit [Å]	2.080	9.070	2.080
Rmerge	0.196	0.044	0.831
Rmeas	0.211
Rpim	0.079
Total number of observations	262681
Number of reflections	37658
<I/σ(I)>	9.7
Completeness [%]	99.2	99.6	90.4
Redundancy	7	6.1	4.8
CC(1/2)	0.992	0.999	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	9	288	Bicine, sodium citrate, glycerol