8YQH

Crystal structure of Cry3Aa-PEI at 3.1 A

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	2023-04-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	115.846, 133.368, 105.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.870 - 3.110
R-factor	0.197
Rwork	0.193
R-free	0.27540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dlc
RMSD bond length	0.010
RMSD bond angle	1.274
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.18_3861))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	3.150
High resolution limit [Å]	3.100	8.230	3.100
Rmerge	0.194	0.054	0.836
Rmeas	0.202	0.057	0.869
Rpim	0.056	0.016	0.236
Total number of observations	194996
Number of reflections	15017	809	752
<I/σ(I)>	3.8
Completeness [%]	99.9	100	100
Redundancy	13	13.3	13.3
CC(1/2)	0.980	0.998	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Cry3Aa crystals obatined in conditon: 100 mM HEPES/NaOH pH7.5, 20% v/v 1,4-butanediol, 200 mM NaCl. Then the Cry3Aa crystals soaked with 50ug/ml PEI, 5mM EDC and 10 mM NHS at 291K overnight.