9UTZ

The structure of the E147K/Q174E/D197K triple mutant of PES-H1

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	2025-04-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	55.836, 96.116, 98.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.420 - 1.830
R-factor	0.1813
Rwork	0.180
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.809
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.360	1.880
High resolution limit [Å]	1.830	1.830
Rmerge	0.147	0.377
Number of reflections	46882	2994
<I/σ(I)>	9.5	3.2
Completeness [%]	98.8	87.6
Redundancy	10.5	5
CC(1/2)	0.993	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	20% w/v PEG 6000, 0.1 M citric acid (pH 4.0), 30% v/v MPD