8P9W

vitamin D receptor complex with Xe4MeCF3 analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	65.820, 65.820, 263.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.897 - 2.900
R-factor	0.1802
Rwork	0.177
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.153
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (dev_1796)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.900	3.320
High resolution limit [Å]	2.900	2.900
Number of reflections	8205	2619
<I/σ(I)>	10.8
Completeness [%]	99.5
Redundancy	4.5
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M BTP pH 7.0, 3 M NaOAc