5NTQ

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	2010-09-24
Detector	PSI PILATUS 6M
Wavelength(s)	0.99990
Spacegroup name	P 61
Unit cell lengths	99.748, 99.748, 124.392
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.820 - 2.260
R-factor	0.2392
Rwork	0.238
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ntk
RMSD bond length	0.007
RMSD bond angle	0.969
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]	19.820	19.820
High resolution limit [Å]	2.260	2.260
Rmerge	0.112	0.571
Rmeas	0.118	0.601
Rpim	0.066	0.319
Number of reflections	32797
<I/σ(I)>	13.9	3.7
Completeness [%]	99.8	100
Redundancy	10.2	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	15% Tacsimate, 4% PEG3350, 0.1M HEPES