8VO3

Pathogenesis related 10-10 C59S mutant papaverine complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	48.767, 71.491, 92.265
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.920 - 1.500
R-factor	0.2112
Rwork	0.209
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.131
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.920	1.540
High resolution limit [Å]	1.500	1.500
Number of reflections	25890	1632
<I/σ(I)>	33.57	1.9
Completeness [%]	98.2
Redundancy	10.3
CC(1/2)	1.000	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	297	1mM papaverine, 10% methanol, 17% (w/v) polyethylene glycol 3350, and 0.1M Bis-Tris pH 5.1