7EGR

Co-crystal structure of Ac-AChBPP in complex with RgIA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9796
Spacegroup name	C 1 2 1
Unit cell lengths	206.271, 135.955, 132.067
Unit cell angles	90.00, 101.16, 90.00

Refinement procedure

Resolution	35.401 - 2.503
R-factor	0.1743
Rwork	0.172
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5co5
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.560
High resolution limit [Å]	2.500	6.160	2.500
Rmerge	0.110	0.035	0.792
Rmeas	0.127	0.041	0.923
Rpim	0.063	0.020	0.466
Total number of observations	468524
Number of reflections	121060	8106	7938
<I/σ(I)>	8.9
Completeness [%]	98.7	97.5	97.2
Redundancy	3.9	3.7	3.7
CC(1/2)		0.999	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.8 M Magnesium sulfate hydrate, 0.1 M Sodium acetate trihydrate pH 4.6