6NTZ

Crystal structure of E. coli PBP5-meropenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-09
Detector	RAYONIX MX300HE
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	124.810, 50.800, 80.220
Unit cell angles	90.00, 118.69, 90.00

Refinement procedure

Resolution	46.082 - 2.200
R-factor	0.2161
Rwork	0.214
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mzf
RMSD bond length	0.006
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.082	46.082	2.390
High resolution limit [Å]	2.200	10.420	2.330
Rmerge	0.127	0.025	6.200
Rmeas	0.140	0.027	6.986
Number of reflections	52513	694	3703
<I/σ(I)>	7.27	34.38	0.24
Completeness [%]	99.5	97.9	96.7
Redundancy	5.725	5.305	4.475
CC(1/2)	0.999	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298.15	PBP5 protein was crystallized using 0.2 uL protein solution (5 mg/mL purified protein in 20 mM HEPES pH8, 300 mM NaCl) and 1 uL of mother liquor (0.1 M tris pH 7, 7% PEG 400) with the addition of 1 mM meropenem.