4WLB

Crystal structure of RORc in complex with a partial inverse agonist compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	193
Detector technology	CCD
Collection date	2012-04-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	66.787, 86.258, 91.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.040 - 1.702
R-factor	0.1825
Rwork	0.178
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.034
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000	45.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.085	0.033	0.766
Rmeas	0.097	0.037	0.959
Rpim	0.047	0.017	0.566
Total number of observations	248553
Number of reflections	62573
<I/σ(I)>	8.2
Completeness [%]	97.4	99.4	82.3
Redundancy	4	4.4	2.4
CC(1/2)		0.998	0.397

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	PEG 3350, Sodium formate