7W69

Crystal structure of a PSH1 mutant in complex with EDO

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	2021-02-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	105.526, 55.346, 51.153
Unit cell angles	90.00, 93.36, 90.00

Refinement procedure

Resolution	23.520 - 1.560
R-factor	0.1647
Rwork	0.164
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nei
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.620
High resolution limit [Å]	1.560	3.360	1.560
Rmerge	0.115	0.081	0.608
Rmeas	0.121	0.085	0.657
Rpim	0.038	0.027	0.243
Total number of observations	397183
Number of reflections	42273	4330	4196
<I/σ(I)>	9.2
Completeness [%]	99.9	99.8	99.1
Redundancy	9.4	10	6.4
CC(1/2)		0.995	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	24% PEG 4000, 0.1M Nacit, pH5.6, 9% isopropanol