7W6Z

Crystal structure of Kangiella koreensis RseP orthologue in complex with batimastat in space group P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9700
Spacegroup name	P 1 21 1
Unit cell lengths	46.270, 40.800, 160.240
Unit cell angles	90.00, 91.61, 90.00

Refinement procedure

Resolution	40.550 - 3.150
R-factor	0.2665
Rwork	0.265
R-free	0.28820
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.444
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.800	3.260
High resolution limit [Å]	3.150	3.150
Rpim	0.081	0.914
Number of reflections	21350	1055
<I/σ(I)>	13.8	1.5
Completeness [%]	99.6
Redundancy	72
CC(1/2)	0.999	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7	293	28-30% (vol./vol.) Polyethylene glycol 500 monomethyl ether, 100 mM NaCl, 100 mM CaCl2, 100 mM HEPES-Na (pH 7.0)