4L0E

Structure of P450sky (CYP163B3), a cytochrome P450 from skyllamycin biosynthesis (heme-coordinated expression tag)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-05-27
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 32 2 1
Unit cell lengths	91.620, 91.620, 123.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.943 - 2.700
R-factor	0.2506
Rwork	0.248
R-free	0.29340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mgx
RMSD bond length	0.006
RMSD bond angle	0.883
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.943	40.000	2.800
High resolution limit [Å]	2.700	10.000	2.700
Rmerge	0.077	0.024	0.572
Number of reflections	16458	377	1694
<I/σ(I)>	10.58	29.08	1.82
Completeness [%]	96.9	96.2	98.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M HEPES, 1.4 M ammonium sulfate, 0.1 M sodium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K