5NU1

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	2016-12-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.99994
Spacegroup name	P 1 21 1
Unit cell lengths	48.389, 68.802, 82.866
Unit cell angles	90.00, 102.92, 90.00

Refinement procedure

Resolution	19.760 - 1.850
R-factor	0.2361
Rwork	0.235
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nti
RMSD bond length	0.007
RMSD bond angle	0.910
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]	19.760	19.760
High resolution limit [Å]	1.850	1.850
Rmerge	0.037	0.411
Rmeas	0.044	0.495
Total number of observations	152690
Number of reflections	45136
<I/σ(I)>	20.6	2.6
Completeness [%]	99.4	100
Redundancy	3.4	3.2
CC(1/2)	0.999	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	23% PEG3350, 0.2M ammonium acetate, 0.1M bis-TRIS