7RRW

Monomeric CRM197 expressed in E. coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03317
Spacegroup name	P 1 21 1
Unit cell lengths	59.024, 81.671, 71.758
Unit cell angles	90.00, 110.87, 90.00

Refinement procedure

Resolution	16.000 - 2.000
R-factor	0.1804
Rwork	0.178
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i82
RMSD bond length	0.009
RMSD bond angle	1.545
Data reduction software	XDS
Data scaling software	X-GEN
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.710	1.770
High resolution limit [Å]	1.700	1.700
Rmerge	0.082	0.410
Rmeas	0.092	0.980
Rpim	0.042	0.913
Number of reflections	87511	410
<I/σ(I)>	7.4
Completeness [%]	93.1	77.1
Redundancy	4.1	1.3
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	295	12% (w/v) PEG 10000, 40 mM Ca Acetate