5NTI

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	2008-02-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97810
Spacegroup name	P 1 21 1
Unit cell lengths	86.289, 70.000, 96.863
Unit cell angles	90.00, 108.07, 90.00

Refinement procedure

Resolution	19.940 - 2.400
R-factor	0.201
Rwork	0.199
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fbzg
RMSD bond length	0.006
RMSD bond angle	0.869
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.490
High resolution limit [Å]	2.400	5.140	2.400
Rmerge	0.091	0.050	0.147
Total number of observations	224418
Number of reflections	38823
<I/σ(I)>	9.3
Completeness [%]	89.6	99.9	45.9
Redundancy	5.8	7.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	14% PEG 3350, 0.04M NaFormate