8JC1

Crystal structure of Pectocin M1 from Pectobacterium carotovorum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	P 1 21 1
Unit cell lengths	66.279, 138.553, 68.947
Unit cell angles	90.00, 94.18, 90.00

Refinement procedure

Resolution	49.490 - 2.040
R-factor	0.1964
Rwork	0.195
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n58
RMSD bond length	0.007
RMSD bond angle	0.847
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.490	2.170
High resolution limit [Å]	2.040	2.040
Rmerge	0.077	0.530
Number of reflections	77569	23492
<I/σ(I)>	6.63	1.17
Completeness [%]	95.5	87.8
Redundancy	1.82
CC(1/2)	0.993	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	0.1 M HEPES pH 7.5, 19.2% w/v poly(acrylic acid sodium salt) 5,100