7WR5

Crystal structure of OspC3-calmodulin-caspase-4 complex binding with 2'-aF-NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2021-09-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 2 21 21
Unit cell lengths	52.317, 120.074, 141.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.070 - 3.100
R-factor	0.2304
Rwork	0.226
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wr4
RMSD bond length	0.002
RMSD bond angle	0.443
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.070	3.180
High resolution limit [Å]	3.100	3.100
Rmerge	0.160	1.388
Rmeas	0.167
Number of reflections	16826	1194
<I/σ(I)>	14.98	2.25
Completeness [%]	99.7	98.6
Redundancy	12.8
CC(1/2)	0.998	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG3350, 0.2 M Potassium acetate