4ZOM

RORgamma in complex with inverse agonist 4j.

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	2014-10-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9793
Spacegroup name	P 31
Unit cell lengths	99.422, 99.422, 129.439
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.790 - 2.270
R-factor	0.2023
Rwork	0.200
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bow
RMSD bond length	0.037
RMSD bond angle	2.505
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.791	19.791	2.390
High resolution limit [Å]	2.270	7.180	2.270
Rmerge	0.146	0.047	0.855
Total number of observations	386328	10497	56194
Number of reflections	65964
<I/σ(I)>	7.4	13.8	2.4
Completeness [%]	99.7	91.5	100
Redundancy	5.9	5.5	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.1M TRIS pH 8.0, 1.8M Na formate