7CBA

Crystal structure of snake venom phosphodiesterase (PDE) from Taiwan cobra (Naja atra atra) in complex with isorhamnetin and citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	200
Detector technology	CCD
Collection date	2019-04-25
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 1 21 1
Unit cell lengths	66.186, 168.619, 93.715
Unit cell angles	90.00, 105.93, 90.00

Refinement procedure

Resolution	28.296 - 2.901
R-factor	0.1903
Rwork	0.187
R-free	0.24240
Structure solution method	MIR
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.14-3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.000
High resolution limit [Å]	2.900	6.230	2.900
Rmerge	0.096	0.027	0.465
Rmeas	0.112	0.032	0.564
Rpim	0.059	0.017	0.314
Total number of observations	153134
Number of reflections	42715	4343	3804
<I/σ(I)>	7.4
Completeness [%]	97.8	98.1	87.2
Redundancy	3.6	3.5	2.9
CC(1/2)		0.997	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 0.2M Ammonium citrate tribasic