5L1P

X-ray Structure of Cytochrome P450 PntM with Pentalenolactone

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)	1.54179
Spacegroup name	P 21 21 2
Unit cell lengths	44.328, 163.758, 81.344
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.326 - 2.280
R-factor	0.1801
Rwork	0.178
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x9p
RMSD bond length	0.008
RMSD bond angle	1.059
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]	45.330	45.330	2.360
High resolution limit [Å]	2.280	8.830	2.280
Rmerge	0.303	0.068	1.147
Rmeas		0.075	1.237
Rpim		0.030	0.459
Total number of observations		3473	19420
Number of reflections	27950
<I/σ(I)>	6.4	21	2
Completeness [%]	100.0	99.6	100
Redundancy	7.2	6.1	7.2
CC(1/2)	0.983	0.998	0.647

Crystallization Conditions

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