7DNC

Crystal structure of EV71 3C proteinase in complex with a novel inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 62
Unit cell lengths	95.034, 95.034, 34.067
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.580 - 1.170
R-factor	0.1802
Rwork	0.180
R-free	0.18660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ght
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.480	31.480	1.230
High resolution limit [Å]	1.170	3.690	1.170
Rmerge	0.039	0.022	0.874
Rmeas	0.040	0.023	0.906
Rpim	0.009	0.005	0.234
Total number of observations	1128639	35640	122073
Number of reflections	59502	2002	8428
<I/σ(I)>	32.8	118.1	2.7
Completeness [%]	99.3	99.8	96.9
Redundancy	19	17.8	14.5
CC(1/2)	1.000	1.000	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1M MES monohydrate (pH 6.0), 20% 2-propanol, 20% polyethylene glycol monomethyl ether 2000