6BBZ

Room temperature neutron/X-ray structure of sisomicin bound AAC-VIa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2017-07-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 1 2 1
Unit cell lengths	50.822, 86.169, 76.900
Unit cell angles	90.00, 94.55, 90.00

Refinement procedure

Resolution	15.433 - 2.200
R-factor	0.1987
Rwork	0.198
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bc6
RMSD bond length	0.013
RMSD bond angle	0.810
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11_2567: ???))

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	0.047	0.031	0.401
Rmeas	0.067	0.038	0.511
Rpim	0.047	0.023	0.313
Number of reflections	25874	2624	2525
<I/σ(I)>	17.2
Completeness [%]	99.3	98.6	97.2
Redundancy	1.66	2.4	2.1
CC(1/2)	0.997	0.997	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	0.1 M Tris, pH 8.5, 0.3 M magnesium chloride, 15-17% PEG8000
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	0.1 M Tris, pH 8.5, 0.3 M magnesium chloride, 15-17% PEG8000