7W6C

Crystal structure of a PSH1 in complex with ligand J1K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-20
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	52.506, 56.011, 102.321
Unit cell angles	90.00, 94.42, 90.00

Refinement procedure

Resolution	29.580 - 2.300
R-factor	0.239
Rwork	0.236
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nei
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.460
High resolution limit [Å]	2.300	2.300
Number of reflections	51681	9010
<I/σ(I)>	9.2	6
Completeness [%]	98.3	95.8
Redundancy	5.6	5.4
CC(1/2)	0.850	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	MPD, PEG 1500, NaAc