4JCH

OSH4 bound to an electrophilic oxysterol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97648
Spacegroup name	P 1
Unit cell lengths	51.620, 65.689, 77.939
Unit cell angles	99.17, 100.17, 96.76

Refinement procedure

Resolution	19.860 - 1.700
R-factor	0.18229
Rwork	0.181
R-free	0.21473
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zhy
RMSD bond length	0.020
RMSD bond angle	2.009
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.730
High resolution limit [Å]	1.700	4.600	1.700
Rmerge	0.038	0.024	0.159
Number of reflections	103310
<I/σ(I)>	14.1
Completeness [%]	95.8	96.2	94.6
Redundancy	1.9	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	12-14 % of PEG 20,000 in 50mM MES (pH 6.5) buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298K