3KMZ

Crystal structure of RARalpha ligand binding domain in complex with the inverse agonist BMS493 and a corepressor fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	293
Detector technology	CCD
Collection date	2008-10-04
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	C 1 2 1
Unit cell lengths	104.831, 105.625, 53.382
Unit cell angles	90.00, 89.92, 90.00

Refinement procedure

Resolution	43.400 - 2.100
R-factor	0.17497
Rwork	0.172
R-free	0.22973
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dkf
RMSD bond length	0.010
RMSD bond angle	1.216
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.4.0062)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.400	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.064	0.341
Number of reflections	32768
<I/σ(I)>	13.2	3
Redundancy	2.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	18% PEG 3350 (w/v), 0.15M NH4Cl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K