5NTP

Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds

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	2014-09-06
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 2 2 21
Unit cell lengths	72.310, 128.372, 46.304
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.500 - 1.700
R-factor	0.1951
Rwork	0.194
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ntk
RMSD bond length	0.007
RMSD bond angle	0.937
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.500	19.500
High resolution limit [Å]	1.700	1.700
Rmerge	0.062	0.701
Rmeas	0.067	0.761
Total number of observations	158006
Number of reflections	24120
<I/σ(I)>	19	2.7
Completeness [%]	99.8	99.9
Redundancy	6.6	6.6
CC(1/2)	0.999	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	30% Jeffamine ED-2001, 0.1M HEPES