6G9S

Structural basis for the inhibition of E. coli PBP2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	126.303, 182.806, 75.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.405 - 2.001
R-factor	0.2173
Rwork	0.216
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ensemble of models was used: 5e31 5dvy 1vqq 3ocl 4ool 4wek 4wej 4mnr 1xkw
RMSD bond length	0.008
RMSD bond angle	0.944
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MoRDa
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	2.070
High resolution limit [Å]	2.000	2.000
Rmerge		3.254
Rmeas	0.199	3.424
Rpim	0.057	1.054
Number of reflections	59191	4729
<I/σ(I)>	8.32
Completeness [%]	92.8	80.6
Redundancy	11.3	10.4
CC(1/2)	0.995	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M TrisBase / Bicine pH 8,5 ; 0.1 M Carboxylic acids mix (0.02 M Sodium formate ; 0.02 M Ammonium acetate ; 0.02 M Sodium citrate tribasic dihydrate ; 0.02 M Sodium potassium tartrate tetrahydrate ; 0.02 M Sodium oxamate) ; 24 % Glycerol ; 12 % PEG 4000