5L1O

X-ray Structure 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)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	44.746, 164.475, 83.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.790 - 2.030
R-factor	0.1449
Rwork	0.143
R-free	0.17760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x9p
RMSD bond length	0.008
RMSD bond angle	0.928
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	PHENIX (dev_2463)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.790	45.790	2.080
High resolution limit [Å]	2.030	9.080	2.030
Rmerge	0.104	0.032	0.358
Rmeas	0.113
Rpim	0.042
Total number of observations	283053
Number of reflections	40147
<I/σ(I)>	15.5
Completeness [%]	98.8	99.6	91.5
Redundancy	7.1	6.2	5.4
CC(1/2)	0.996	0.993	0.893

Crystallization Conditions

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