4FES

Structure of OSH4 in complex with cholesterol analogs

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	2012-04-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97648
Spacegroup name	P 1
Unit cell lengths	51.655, 65.773, 83.028
Unit cell angles	96.73, 99.62, 96.40

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.2081
Rwork	0.205
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f4b
RMSD bond length	0.019
RMSD bond angle	2.011
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.030
High resolution limit [Å]	2.000	5.390	2.000
Rmerge	0.069	0.021	0.350
Number of reflections	69049
<I/σ(I)>	9.1
Completeness [%]	97.0	99.1	95.3
Redundancy	1.9	2	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	7% PEG 20,000, 50 mM MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K