3QZQ

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

Experimental procedure

実験手法	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
格子定数 [Å]	142.443, 142.443, 69.564
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	28.059 - 1.700
R因子	0.2006
Rwork	0.198
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
結合長の平均二乗偏差(RMSD) [Å]	0.018
結合角の平均二乗偏差(RMSD) [度]	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))

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	28.490	1.760
分解能 [Å] (高)	1.700	1.700
Rmerge_l_obs	0.055	0.020
独立反射数	73601
<I/σ(I)>	8.7	22.7
完全性 [%]	93.3	79.5
冗長性	3.18	1.77

結晶化条件

結晶ID	方法	pH	温度	溶液条件
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