6NMN

Ternary complex structure of the T130K mutant of ANT-4'' with Neomycin and ATP (No Pyrophosphate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 41 21 2
Unit cell lengths	58.050, 58.050, 363.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.323 - 1.800
R-factor	0.1862
Rwork	0.184
R-free	0.21820
RMSD bond length	0.005
RMSD bond angle	0.776
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.570	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.760	0.248
Rmeas	0.084	0.270
Rpim	0.034	0.102
Number of reflections	54803	2770
<I/σ(I)>	12.2	5
Completeness [%]	92.1	80.7
Redundancy	5.3	5.8
CC(1/2)	0.994	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	crystallized in 9-10% PEG 5K MME, 0.1 M Tris pH 7.5-8.0, 0.1-0.2 M CaCl2. The crystals were transferred to a cryosolution containing 9-10% PEG 5K MME, 0.1 M Tris pH 7.5-8.0, 10 mM MgCl2 and 30% glycerol for varying time intervals (3-30 min)