7RJJ

Crystal Structure of the Peptidoglycan Binding Domain of the Outer Membrane Protein (OmpA) from Klebsiella pneumoniae with bound D-alanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-02-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 61
Unit cell lengths	41.887, 41.887, 267.934
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.160 - 1.880
R-factor	0.2022
Rwork	0.201
R-free	0.22840
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.442
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.073	1.358
Rmeas	0.076
Rpim	0.023	0.439
Number of reflections	21507	1084
<I/σ(I)>	31.5	1.8
Completeness [%]	99.9	100
Redundancy	11.4	10.5
CC(1/2)	0.988	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	Protein: 9.4 mg/ml, 0.15M Sodium chloride, 0.01M Tris pH 8.3; Screen: PEG's II (C4), 0.2M Magnesium chloride, 0.1M MES pH 6.5, 10% (w/v) PEG4000; Cryo: 0.2M Magnesium chloride, 0.1M MES pH 6.5, 25% (w/v) PEG4000