3QZQ

Human enterovirus 71 3C protease mutant E71D in complex with rupintrivir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-19
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	142.443, 142.443, 69.564
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.059 - 1.700
R-factor	0.2006
Rwork	0.198
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.021
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER (2.1)
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.490	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.055	0.020
Number of reflections	73601
<I/σ(I)>	8.7	22.7
Completeness [%]	93.3	79.5
Redundancy	3.18	1.77

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	295	Hepes 0.1M, PEG4000 10%, iso-propanol 20%, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K