4FEV

Crystal structure of the aminoglycoside phosphotransferase APH(3')-Ia, with substrate kanamycin and small molecule inhibitor pyrazolopyrimidine PP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-12-02
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97856
Spacegroup name	P 1
Unit cell lengths	57.571, 94.217, 96.878
Unit cell angles	61.12, 73.09, 87.44

Refinement procedure

Resolution	19.969 - 1.890
R-factor	0.1543
Rwork	0.154
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ej7
RMSD bond length	0.007
RMSD bond angle	1.131
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.920
High resolution limit [Å]	1.890	1.890
Number of reflections	132466
<I/σ(I)>	27.48	3.024
Completeness [%]	97.8	96.5
Redundancy	3.1	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	0.1 M sodium acetate, 18% PEG3350, 2% DMSO, 2 mM kanamycin, 3 mM PP1, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K