4DFU

Inhibition of an antibiotic resistance enzyme: crystal structure of aminoglycoside phosphotransferase APH(2")-ID/APH(2")-IVA in complex with kanamycin inhibited with quercetin

Replaces:  3VCQReplaces:  3R82

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-11-25
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	43.141, 101.814, 70.249
Unit cell angles	90.00, 96.86, 90.00

Refinement procedure

Resolution	19.837 - 1.980
R-factor	0.2219
Rwork	0.219
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dbx
RMSD bond length	0.008
RMSD bond angle	1.247
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.010
High resolution limit [Å]	1.980	1.980
Number of reflections	81833
<I/σ(I)>	37.31	2.704
Completeness [%]	99.8	100
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M NACL, 0.1 M HEPES PH 7.5, 29% PEG3350, 1 MM KANAMYCIN, 5 MM QUERCITIN, VAPOR DIFFUSION, SITTING DROP, temperature 298K