5NTK

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	CCD
Collection date	2009-07-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00150
Spacegroup name	P 21 21 2
Unit cell lengths	71.102, 149.436, 44.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.410 - 1.900
R-factor	0.2163
Rwork	0.215
R-free	0.24590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nti
RMSD bond length	0.007
RMSD bond angle	0.951
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.970
High resolution limit [Å]	1.900	4.080	1.900
Rmerge	0.044	0.022	0.398
Total number of observations	136197
Number of reflections	37469
<I/σ(I)>	15.8
Completeness [%]	99.4	96.2	99.9
Redundancy	3.6	3.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	20% PEG 3350, 0.1M MES