6M4Z

Co-crystal structure of Ac-AChBPP in complex with alpha-conotoxin [D11A]LvIA

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	2017-09-19
Detector	RAYONIX MX300-HS
Wavelength(s)	0.62
Spacegroup name	P 65
Unit cell lengths	173.080, 173.080, 118.337
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.223 - 2.803
R-factor	0.2075
Rwork	0.204
R-free	0.26820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5co5
RMSD bond length	0.012
RMSD bond angle	1.314
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.740
High resolution limit [Å]	2.680	6.600	2.680
Rmerge	0.081	0.043	1.548
Rmeas	0.095	0.050	1.900
Rpim	0.048	0.025	1.086
Total number of observations	207813
Number of reflections	55659	3807	3278
<I/σ(I)>	7.8
Completeness [%]	98.8	98.7	87.8
Redundancy	3.7	3.8	2.6
CC(1/2)		0.997	0.227

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.2 M Sodium citrate tribasic dihydrate, 0.1 M BIS-TRIS propane (pH 7.0)