5V3D

Crystal structure of fosfomycin resistance protein from Klebsiella pneumoniae with bound fosfomycin

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	2016-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	40.071, 47.155, 149.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.292 - 1.539
R-factor	0.1701
Rwork	0.168
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lqp
RMSD bond length	0.006
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.293	29.290	1.580
High resolution limit [Å]	1.539	6.880	1.540
Rmerge	0.051	0.028	0.721
Rmeas	0.058	0.032	0.819
Rpim	0.026	0.015	0.378
Number of reflections	41623
<I/σ(I)>	14.7
Completeness [%]	93.6	90.9	97.5
Redundancy	4.4	4.2	4.2
CC(1/2)	0.999	0.998	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1uL of FosAKP solution: 9mg/mL FosAKP in storage solution (75mM NaCl, 10mM Tris, pH 7.5), 6mM MnCl2, 6mM Fosfomycin. 1uL of mother liquor: 0.22 M KBr, 20% PEG2000 MME Crystals appear in 2-3 days