5VQL

X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with a inverse agonist and SRC2 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977
Spacegroup name	P 41 21 2
Unit cell lengths	61.325, 61.325, 155.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.700
R-factor	0.22
Rwork	0.218
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	d*TREK (9.9.9.4L)
Data scaling software	d*TREK (9.9.9.4L)
Phasing software	PHENIX (1.8_1069)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.360	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.154	0.652
Number of reflections	8619	848
<I/σ(I)>	6	2.1
Completeness [%]	99.0	98.83
Redundancy	8.4	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	PEG 4000 (2-8%), NACL 0.5M, PIPES (0.1M), PH 7.0