5L1W

X-ray Structure of 2-Mercaptoethanol modified M81C 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	44.574, 163.227, 83.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.000 - 2.060
R-factor	0.1624
Rwork	0.161
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x9p
RMSD bond length	0.005
RMSD bond angle	0.874
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER
Refinement software	PHENIX (1.10pre_2131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.570	44.570	2.120
High resolution limit [Å]	2.060	8.980	2.060
Rmerge	0.134	0.030	0.459
Number of reflections	37442
<I/σ(I)>	13.6
Completeness [%]	97.2	99.5	92
Redundancy	7.3	6.2	6.5
CC(1/2)	0.995	0.998	0.821

Crystallization Conditions

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