4QDD

Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KshA5) from R. rhodochrous in complex with 1,4-30Q-CoA

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
Wavelength(s)	0.98
Spacegroup name	P 63
Unit cell lengths	163.170, 163.170, 47.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.410 - 2.600
R-factor	0.2265
Rwork	0.225
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.966
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	141.309	53.410	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.013	0.013
Total number of observations		4981	20299
Number of reflections	22485
<I/σ(I)>	7.1	14.8	0.6
Completeness [%]	100.0	99.7	100
Redundancy	6.7	6.5	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	294	0.5 M NaH2PO4, 0.125 M K2HPO4, 4% PEG-1000, 20 mM Tris, 0.1 mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K