6DR3

Crystal structure of E. coli LpoA amino terminal domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	140
Detector technology	PIXEL
Collection date	2017-08-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97717
Spacegroup name	P 43 21 2
Unit cell lengths	70.001, 70.001, 97.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.697 - 2.101
R-factor	0.1808
Rwork	0.177
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p29
RMSD bond length	0.002
RMSD bond angle	0.441
Data reduction software	DENZO (2.3.10)
Data scaling software	HKL-2000 (2.3.10)
Phasing software	PHASER (2.7.2)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.104	0.044	0.760
Rmeas	0.109	0.046	0.837
Rpim	0.032	0.013	0.339
Total number of observations	160798
Number of reflections	14791	1616	1451
<I/σ(I)>	6.7
Completeness [%]	99.8	99	99.6
Redundancy	10.9	11.5	5.7
CC(1/2)		0.999	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Drops contained 0.5 ul protein and 0.5 ul precipitant and equilibrated against precipitant by vapor diffusion. Protein: 19 mg/ml in 50 mM NaCl, 1 mM dithiothreitol, 50 mM TrisHCl pH 7.5. Precipitant contained: 0.03 M magnesium chloride hexahydrate, 0.03 M calcium chloride dihydrate, 5% glycerol, 0.1 M Buffer System 1, pH 6.5, 10% PEG 20,000, 17% PEG 550 MME Buffer System 1: 30 mL MES (pH 3.11) was titrated with 24.1 mL Imidazole (pH 10.23) to a final pH of 6.5