5CFT

Crystal Structure of ANT(2")-Ia in complex with AMPCPP and gentamicin C1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2015-03-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.541780
Spacegroup name	P 21 21 21
Unit cell lengths	40.580, 46.030, 89.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.993 - 1.500
R-factor	0.1487
Rwork	0.147
R-free	0.17410
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	D_1000211507
RMSD bond length	0.017
RMSD bond angle	1.755
Data reduction software	XDS
Data scaling software	xia2 (0.3.7.0)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.030	46.030	1.530
High resolution limit [Å]	1.490	6.660	1.490
Rmerge	0.056	0.028	0.487
Rpim	0.014	0.005	0.261
Total number of observations	481527	11634	9524
Number of reflections	27966
<I/σ(I)>	31.1	111.9	2.7
Completeness [%]	99.7	99.5	96.7
Redundancy	17.2	30.8	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	100 mM MES, 30% PEG 200, 5% PEG 3000, 1mM MnCl2, 10 mM AMPCPP, 10mM gentamicin C1