6G05

RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	48.092, 70.079, 81.996
Unit cell angles	90.00, 101.58, 90.00

Refinement procedure

Resolution	19.830 - 1.900
R-factor	0.2244
Rwork	0.223
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nti
RMSD bond length	0.009
RMSD bond angle	1.095
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.830	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.039	0.507
Rmeas	0.047	0.607
Rpim	0.093	0.808
Number of reflections	41397
<I/σ(I)>	17.7	2.1
Completeness [%]	98.7	93.2
Redundancy	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	22% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS