7DA6

Enterovirus 71 2A Protease mutant- C110A in complex with peptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99984
Spacegroup name	C 1 2 1
Unit cell lengths	85.476, 44.407, 51.369
Unit cell angles	90.00, 111.57, 90.00

Refinement procedure

Resolution	22.754 - 2.200
R-factor	0.1923
Rwork	0.186
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fvb
RMSD bond length	0.011
RMSD bond angle	1.224
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4-1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.240
High resolution limit [Å]	2.200	5.960	2.200
Rmerge	0.063	0.043	0.312
Rmeas	0.075	0.050	0.367
Rpim	0.039	0.027	0.192
Total number of observations	32175
Number of reflections	9107	477	445
<I/σ(I)>	9.8
Completeness [%]	98.9	96.6	98.7
Redundancy	3.5	3.4	3.5
CC(1/2)		0.995	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.1 M HEPES (pH 7.5), 20% 2-propanol, and 10% polyethylene glycol (PEG) 4000