4YNK

Crystal structure of vitamin D receptor ligand binding domain complexed with a 19-norvitamin D compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	157.437, 37.290, 41.121
Unit cell angles	90.00, 98.47, 90.00

Refinement procedure

Resolution	50.000 - 2.300
Rwork	0.202
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zl9
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.128	0.048	0.679
Rmeas	0.151	0.057	0.806
Rpim	0.080	0.030	0.430
Total number of observations	42675
Number of reflections	12259
<I/σ(I)>	7.3
Completeness [%]	99.7	99.2	99.8
Redundancy	3.5	3.4	3.4
CC(1/2)		0.997	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	MOPS, Sodium Formate, PEG4000, Ethylene glycol