6NMM

Ternary complex structure of the T130K mutant of ANT-4 with Neomycin, AMPCPP and Pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	85.510, 59.250, 102.040
Unit cell angles	90.00, 94.80, 90.00

Refinement procedure

Resolution	38.580 - 2.500
R-factor	0.1764
Rwork	0.174
R-free	0.23000
RMSD bond length	0.003
RMSD bond angle	0.651
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.580	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.077	0.224
Rmeas	0.089	0.267
Rpim	0.043	0.141
Number of reflections	30831	3276
<I/σ(I)>	12.2	5.1
Completeness [%]	86.6	81.9
Redundancy	3.8	3.2
CC(1/2)	0.933	0.933

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)