6NTJ

Neutron/X-ray crystal structure of AAC-VIa bound to gentamicin C1A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2018-01-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	89.319, 86.228, 51.003
Unit cell angles	90.00, 120.40, 90.00

Refinement procedure

Resolution	16.800 - 2.350
R-factor	0.2671
Rwork	0.265
R-free	0.30920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bbz
Data reduction software	HKL-2000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.056	0.037	0.658
Rmeas	0.068	0.045	0.822
Rpim	0.039	0.025	0.484
Number of reflections	26002	2657	2444
<I/σ(I)>	18.8
Completeness [%]	98.4	98.4	93.3
Redundancy	2.8	3	2.6
CC(1/2)		0.996	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	polyethylene glycol (PEG) 8000, 0.2 M MgCl2, 0.1 M Tris, pH 8.5
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	polyethylene glycol (PEG) 8000, 0.2 M MgCl2, 0.1 M Tris, pH 8.5