8ZXI

Peptide channel interactions in the truncated VhChiP nanopore

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	110
Detector technology	CCD
Collection date	2020-08-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	85.085, 182.602, 196.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.870 - 3.120
R-factor	0.198
Rwork	0.195
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.113
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.750
High resolution limit [Å]	2.700	7.220	2.700
Rmerge		0.077	1.787
Rmeas	0.331	0.081	1.906
Rpim	0.089	0.022	0.645
Number of reflections	84382	4516	4118
<I/σ(I)>	14.2
Completeness [%]	99.1	99.8	97.3
Redundancy	13.6	13.8	7.2
CC(1/2)	0.925	0.994	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	The final and optimized condition, which yielded substantial crystals, was identified as consisting of 0.1M magnesium nitrate hexahydrate, 0.05M magnesium acetate tetrahydrate, 0.1M sodium citrate at a pH of 6.5, and 20% w/v PEG 1500.