8U7E

Structure of Sts-1 HP domain with rebamipide derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	82.777, 122.701, 99.945
Unit cell angles	90.00, 112.62, 90.00

Refinement procedure

Resolution	92.260 - 2.630
R-factor	0.2192
Rwork	0.215
R-free	0.29830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w5g
RMSD bond length	0.015
RMSD bond angle	1.728
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	122.700	2.710
High resolution limit [Å]	2.630	2.630
Rmerge	0.172	0.787
Rmeas	0.221	1.019
Rpim	0.136	0.639
Total number of observations	126932	11153
Number of reflections	52513	4513
<I/σ(I)>	7.2	1.2
Completeness [%]	95.9
Redundancy	2.4	2.5
CC(1/2)	0.979	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1 M Hepes 10% Ethylene glycol 0.3 M magnesium chloride 20% PEG 8000