4QCK

Crystal structure of 3-ketosteroid-9-alpha-hydroxylase (KshA) from M. tuberculosis in complex with 4-androstene-3,17-dione

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)	0.92
Spacegroup name	P 3 2 1
Unit cell lengths	115.800, 115.800, 80.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.070 - 2.460
R-factor	0.1799
Rwork	0.177
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.264
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.066		2.520
High resolution limit [Å]	2.460	11.000	2.460
Rmerge	0.153	0.018	0.018
Number of reflections	23062	300	1688
<I/σ(I)>	13.77	43.36	1.61
Completeness [%]	100.0	98	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	500 mM NaH2PO4, 125 mM K2HPO4, 4% PEG- 1000, 20 mM Tris, 100 mM phosphate-citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K