4QDC

Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KshA5) from R. rhodochrous in complex with FE2/S2 (INORGANIC) CLUSTER

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-24
Detector	Rayonix MX300HE CCD X-ray detector
Wavelength(s)	0.92
Spacegroup name	P 63
Unit cell lengths	162.183, 162.183, 46.969
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	140.450 - 1.900
R-factor	0.1882
Rwork	0.187
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zyl
RMSD bond length	0.014
RMSD bond angle	1.680
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.540	44.540	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.124	0.013	0.013
Total number of observations		4838	12848
Number of reflections	49275
<I/σ(I)>	18	72.3	2
Completeness [%]	88.1	99.3	45.9
Redundancy	9.3	8.6	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	294	0.8 M NaH2PO4, 0.2 M K2HPO4, 2% PEG-3000, 20 mM CHES, 0.1 M phosphate-citrate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K