1K4W

X-ray structure of the orphan nuclear receptor ROR beta ligand-binding domain in the active conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	130
Detector technology	CCD
Collection date	2000-07-06
Detector	MAR CCD 165 mm
Wavelength(s)	0.931
Spacegroup name	P 21 21 21
Unit cell lengths	52.302, 58.489, 106.036
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.900
R-factor	0.224 *
Rwork	0.224
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2lbd
RMSD bond length	0.008
RMSD bond angle	1.282
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.036	0.231
Number of reflections	28901
<I/σ(I)>	29.8	5.4
Completeness [%]	99.9	99.8
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	22 *	PEG 6000, NaCl, Tris.HCl, CHAPS, DTT, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	100 (mM)	pH8.0
2	1	reservoir	PEG6000	15 (%)