8U5M

Structure of Sts-1 HP domain with rebamipide

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	2022-07-17
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	82.650, 122.274, 99.588
Unit cell angles	90.00, 112.41, 90.00

Refinement procedure

Resolution	73.550 - 2.460
R-factor	0.23119
Rwork	0.229
R-free	0.27448
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vr6
RMSD bond length	0.002
RMSD bond angle	1.209
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	122.270	2.520
High resolution limit [Å]	2.460	2.460
Rmerge	0.083	0.824
Rmeas	0.103	1.019
Rpim	0.060	0.591
Total number of observations	178798	12714
Number of reflections	65248	4601
<I/σ(I)>	10	1.3
Completeness [%]	98.3
Redundancy	2.7	2.8
CC(1/2)	0.996	0.483

Crystallization Conditions

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