7JJ1

Crystal structure of the sterol 14alpha-demethylase-ferredoxin (CYP51-fx) heme domain and architectural comparison to the whole fusion protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	157.682, 164.755, 187.683
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.520 - 3.000
R-factor	0.2002
Rwork	0.196
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p99
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.050
High resolution limit [Å]	3.000	3.000
Rmerge	0.130	0.410
Number of reflections	49452	1541
<I/σ(I)>	18.7	3.3
Completeness [%]	99.2	99.7
Redundancy	11.4	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	PEG 3350, SODIUM CLORIDE, Cetrimide, Imidazole