6G9F

Structural basis for the inhibition of E. coli PBP2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-08
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	125.078, 182.875, 74.767
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.010 - 2.350
R-factor	0.201
Rwork	0.199
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g9s
RMSD bond length	0.008
RMSD bond angle	0.971
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.005	2.434
High resolution limit [Å]	2.350	2.350
Rmerge	0.145	2.546
Rmeas	0.161	2.809
Rpim	0.067	1.167
Number of reflections	35810	3525
<I/σ(I)>	7.87
Completeness [%]	98.7	95.57
Redundancy	5.5	5.6
CC(1/2)	0.996	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	300	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] equilibrated against 2.0 M NaCl