7W66

Crystal structure of a PSH1 mutant in complex with ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-01-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	105.845, 55.628, 95.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.960
R-factor	0.1995
Rwork	0.198
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nei
Data reduction software	XDS
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.060
High resolution limit [Å]	1.960	1.960
Number of reflections	74685	6004
<I/σ(I)>	13	2.5
Completeness [%]	94.4	99.9
Redundancy	6.2	5.2
CC(1/2)	0.998	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	21% PEG 6000, 0.1M citric acid, 35% MPD