6MB4

Binary (sisomicin) structure of AAC-IIIb

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	69.478, 99.649, 207.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.958 - 2.302
R-factor	0.1961
Rwork	0.195
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bc3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.077	0.053	0.173
Rmeas	0.085	0.059	0.194
Rpim	0.035	0.024	0.087
Total number of observations	258055
Number of reflections	58699	6156	5573
<I/σ(I)>	5.5
Completeness [%]	90.7	89.9	87.3
Redundancy	4.4	4.8	3.7
CC(1/2)		0.996	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20-23% PEG 8000,0.1M di-ammonium phosphate and 0.1M MES, pH 6.0