6JEZ

Covalent labeling of rVDR-LBD by turn-on fluorescent probe mediated by conjugate addition and cyclization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-22
Detector	ADSC QUANTUM 270
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	153.930, 43.390, 42.000
Unit cell angles	90.00, 95.30, 90.00

Refinement procedure

Resolution	29.180 - 2.300
R-factor	0.20486
Rwork	0.202
R-free	0.25594
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zlc
RMSD bond length	0.015
RMSD bond angle	1.705
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.750	2.390
High resolution limit [Å]	2.300	2.300
Rmerge	0.047	0.109
Rpim	0.029	0.066
Number of reflections	12346	1377
<I/σ(I)>	23.2
Completeness [%]	98.9
Redundancy	3.6
CC(1/2)	0.997	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MOPS-Na pH 7.0, 0.1 M sodium formate, 15% PEG4000, 5% ethylene glycol