9UTX

The structure of the Q174E 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	2024-03-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97954
Spacegroup name	P 1 21 1
Unit cell lengths	51.310, 55.280, 99.820
Unit cell angles	90.00, 94.85, 90.00

Refinement procedure

Resolution	34.230 - 1.660
R-factor	0.224
Rwork	0.223
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.811
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.230	1.700
High resolution limit [Å]	1.660	1.660
Rmerge	0.069	0.400
Number of reflections	65711	4587
<I/σ(I)>	15.4	2.7
Completeness [%]	99.5	94.7
Redundancy	6	4
CC(1/2)	0.998	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	20% w/v polyethylene glycol 6000, 0.1 M citric acid (pH 5.0), 30% v/v 2-methylpentane-2,4-diol