8JJU

Crystal structure of QD-hNTAQ1 C28S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	43.896, 64.373, 80.047
Unit cell angles	90.00, 99.07, 90.00

Refinement procedure

Resolution	35.710 - 1.460
R-factor	0.1804
Rwork	0.179
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.135
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.490
High resolution limit [Å]	1.460	1.460
Number of reflections	75385	3712
<I/σ(I)>	11.59
Completeness [%]	98.6
Redundancy	4.2
CC(1/2)	0.991	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	0.2 M Magnesium chloride hexahydrate, 0.1 M Tris pH 8.5, and 25 % (w/v) Polyethylene glycol (PEG) 3350