4ZJR

RORgamma in complex with inverse agonist 48

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	2014-11-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 31
Unit cell lengths	98.409, 98.409, 129.752
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.220 - 2.702
R-factor	0.1759
Rwork	0.173
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b0w
RMSD bond length	0.015
RMSD bond angle	1.840
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.225	19.996	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.111	0.096	5.130
Rmeas	0.233
Rpim	0.085
Total number of observations		66280	264042
Number of reflections	38506
<I/σ(I)>	15.3	3.1	0.3
Completeness [%]	99.7	94.6	99.5
Redundancy		7.4	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	1.0M Sodium Acetate, 0.2M Sodium Chloride, 0.1M TRIS pH 8.0