5K13

Crystal structure of the RAR alpha ligand-binding domain in complex with an antagonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-06
Detector	MAR CCD 165 mm
Wavelength(s)	0.97983
Spacegroup name	C 1 2 1
Unit cell lengths	88.496, 62.541, 49.347
Unit cell angles	90.00, 106.05, 90.00

Refinement procedure

Resolution	23.930 - 1.850
R-factor	0.196
Rwork	0.195
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dkf
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	MOLREP
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.932	23.932	1.810
High resolution limit [Å]	1.715	5.420	1.715
Rmerge	0.085	0.058	0.436
Rmeas	0.105
Total number of observations	134739
Number of reflections	26830
<I/σ(I)>	11	9.8	1.2
Completeness [%]	96.6	91.8	91.4
Redundancy	5	4.7	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	10-20% PEG 3350, 0.2M di-ammonium citrate