6O3Z

Crystal structure of RORgt with 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide (compound 1)

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]	77
Detector technology	CCD
Collection date	2014-08-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	61.136, 61.136, 155.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.787 - 2.400
R-factor	0.1904
Rwork	0.187
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.849
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev-2328_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.174	0.827
Rmeas	0.217
Rpim	0.097	0.476
Number of reflections	11432	1208
<I/σ(I)>	9.2	2.1
Completeness [%]	95.1	98.4
Redundancy	4.9	4.8
CC(1/2)	0.984	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	20% PEG3350, 100 mM sodium citrate