6KZ5

Crystal Structure Analysis of the Csn-B-bounded NUR77 Ligand binding Domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-22
Detector	SDMS
Wavelength(s)	0.97930
Spacegroup name	P 21 21 21
Unit cell lengths	74.589, 76.099, 127.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.280 - 4.450
R-factor	0.2485
Rwork	0.246
R-free	0.30790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v3e
RMSD bond length	0.005
RMSD bond angle	1.049
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	4.580
High resolution limit [Å]	4.450	4.500
Rmerge	0.149	0.492
Number of reflections	4038	197
<I/σ(I)>	4.514
Completeness [%]	91.2
Redundancy	2.4
CC(1/2)	0.914	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	Crystals of apo-LBD was obtained at 4 degrees Celsius by hanging drop vapor diffusion. The droplets consisted of a 1:1 (v/v) mixture of LBD at 6 mg/ml, and the well solution consisted of 100 mM sodium citrate (pH 4.6), 22% glycerol and 5% PEG4000. Crystals appeared after 24-48 h and were ready for data collection in 7 d.