5WEP

Crystal structure of fosfomycin resistance protein FosA3 with inhibitor (ANY1) bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332, 0.9201
Spacegroup name	P 43 21 2
Unit cell lengths	73.181, 73.181, 123.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.933 - 3.502
R-factor	0.2162
Rwork	0.214
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vb0
RMSD bond length	0.003
RMSD bond angle	0.678
Data scaling software	Aimless (0.5.32)
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]	28.933	28.930	3.840
High resolution limit [Å]	3.500	8.580	3.500
Rmerge	0.083	0.036	0.717
Rmeas	0.091	0.040	0.791
Rpim	0.037	0.017	0.328
Number of reflections	4378
<I/σ(I)>	14.5
Completeness [%]	96.4	91.4	94.3
Redundancy	5.7	4.9	5.4
CC(1/2)	0.999	0.998	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Protein solution: 12 mg/ml FosA3 6mM MnCl2 2.5mM ANY1 100mM KCl Centrifuge 19,150 for 10 min. Combine 250nL supernatant with 250nL mother liquor (20% PEG3350, 200mM Magnesium formate) in sitting drops. Crystals appeared after 1 week.