6U28

Crystal structure of 1918 NS1-ED W187A in complex with the p85-beta-iSH2 domain of human PI3K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2019-08-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	61.190, 92.390, 66.940
Unit cell angles	90.00, 105.17, 90.00

Refinement procedure

Resolution	34.145 - 2.950
R-factor	0.2233
Rwork	0.223
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ox7
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.21)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.610	64.610	3.130
High resolution limit [Å]	2.950	8.850	2.950
Rmerge	0.179	0.125	0.938
Rmeas	0.211	0.149	1.110
Rpim	0.111	0.080	0.587
Total number of observations	53699	1930	8646
Number of reflections	15268	592	2455
<I/σ(I)>	6.1	13	1.3
Completeness [%]	100.0	99.2	100
Redundancy	3.5	3.3	3.5
CC(1/2)	0.959	0.945	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.1	277	tris 20 mM, trehalose 0.7 M, sodium chloride 80 mM