5WEW

Crystal structure of Klebsiella pneumoniae fosfomycin resistance protein (FosAKP) with inhibitor (ANY1) bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	120.399, 197.615, 117.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.748 - 3.178
R-factor	0.2229
Rwork	0.221
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3d
RMSD bond length	0.002
RMSD bond angle	0.492
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.010	39.010	3.400
High resolution limit [Å]	3.178	8.990	3.180
Rmerge	0.326	0.067	0.968
Rmeas	0.371	0.076	1.102
Rpim	0.171	0.035	0.506
Number of reflections	21310
<I/σ(I)>	4.3
Completeness [%]	90.0	87.9	91.6
Redundancy	3.8	4	3.8
CC(1/2)	0.955	0.997	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	Protein stock: 12mg/ml FosAKP 6mM MnCl2 2.5mM ANY1 100mM KCl Centrifuge 19,150 x g for 10 min then take 1uL supernatant and combine with 1uL mother liquor (0.02M CaCl2, 0.1M sodium acetate pH 4.6, 30% MPD) in hanging drops.