8CYO

Nurr1 Covalently Bound to a Synthetic Ligand, 10.25, via a Disulfide Bond

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	C 1 2 1
Unit cell lengths	209.110, 70.660, 42.410
Unit cell angles	90.00, 95.65, 90.00

Refinement procedure

Resolution	49.500 - 2.410
Rwork	0.213
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ovl
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (1.15.2)
Refinement software	PHENIX (1.15.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	2.490
High resolution limit [Å]	2.410	2.410
Rmerge	0.063	0.767
Rmeas		0.844
Rpim	0.026	0.345
Number of reflections	23699	2050
<I/σ(I)>	17.1
Completeness [%]	98.5	85.13
Redundancy	6.7	5.63
CC(1/2)	0.999	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293.15	0.1 M MES, 10-14% (w/v) PEG 20K