8ALP

Botulinum neurotoxin A6 cell binding domain crystal form II

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	39.554, 78.938, 118.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.705 - 1.500
Rwork	0.248
R-free	0.28930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6two
RMSD bond length	0.010
RMSD bond angle	1.547
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	118.550	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.119	5.680
Rpim	0.023	1.125
Number of reflections	60147	2894
<I/σ(I)>	12	0.7
Completeness [%]	99.6	97.5
Redundancy	26.3
CC(1/2)	1.000	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1 M magnesium acetate tetrahydrate, 0.1 M MES pH 6.5, 12% w/v of 50% PEG smear medium (4.55% v/v PEG 400, 4.55% v/v PEG 500 MME, 4.55% v/v PEG 600, 4.55% w/v PEG 1000, 4.55% w/v PEG 2000, 4.55% w/v PEG 3350, 4.55% w/v PEG 4000, 4.55% w/v PEG 5000 MME, 4.55% w/v PEG 6000, 4.55% w/v PEG 8000, 4.55% w/v PEG 10000)