5L1R

X-ray Structure of the Substrate-free Cytochrome P450 PntM

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	44.456, 164.588, 82.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.650 - 2.000
R-factor	0.1458
Rwork	0.144
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x9p
RMSD bond length	0.007
RMSD bond angle	0.922
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	PHENIX (dev_2474)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.650	45.650	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.074	0.030	0.247
Rmeas	0.080
Rpim	0.030
Total number of observations	285368
Number of reflections	41488
<I/σ(I)>	20.2
Completeness [%]	99.1	99.6	90.9
Redundancy	6.9	6.1	4.6
CC(1/2)	0.999	0.999	0.935

Crystallization Conditions

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