5XBC

Crystal Structure Basis for PEDV nsp1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97917
Spacegroup name	P 1 21 1
Unit cell lengths	34.709, 75.053, 37.363
Unit cell angles	90.00, 89.96, 90.00

Refinement procedure

Resolution	26.477 - 1.249
R-factor	0.1719
Rwork	0.171
R-free	0.19300
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.991
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.530	50.000	1.290
High resolution limit [Å]	1.250	2.690	1.250
Rmerge	0.050	0.033	0.436
Rmeas	0.057	0.038	0.509
Rpim	0.029	0.018	0.258
Number of reflections	52517
<I/σ(I)>	13.9
Completeness [%]	99.3	96.2	99.2
Redundancy	3.9	4	3.8
CC(1/2)		0.998	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M Lithium sulfate monohydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 18% w/v Polyethylene glycol 1,000