5UDF

Structure of the N-terminal domain of lipoprotein-releasing system transmembrane protein LolE from Acinetobacter baumannii

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	2016-08-21
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	H 3
Unit cell lengths	156.370, 156.370, 91.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.000 - 2.350
R-factor	0.179
Rwork	0.176
R-free	0.21850
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.820
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.140	50.000	2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.059	0.033	0.499
Number of reflections	34401
<I/σ(I)>	14.24	30.9	2.29
Completeness [%]	99.3	98.2	94.7
Redundancy	3.733	3.528	3.023
CC(1/2)	0.998	0.998	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Native data set: Microlytic MCSG1 screen H6: 3.5M Sodium formate, 100mM Sodium Acetate / HCl pH 4.6: AcbaC.18885.a.B2.PS02462 at 14.5mg/ml, cryo: 20% EG, tray 265717h6, puck xck3-10. SeMet data set: Microlytic MCSG1 screen H6 optimization: 3M Sodium formate, 100mM Sodium Acetate / HCl pH 4.43: AcbaC.18885.a.B2.PS38034 at 18.0mg/ml, cryo: well D12: 4M Sodium formate, 100mM Sodium Acetate/HCl pH 4.43: tray 265717h6, puck xck3-10
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Native data set: Microlytic MCSG1 screen H6: 3.5M Sodium formate, 100mM Sodium Acetate / HCl pH 4.6: AcbaC.18885.a.B2.PS02462 at 14.5mg/ml, cryo: 20% EG, tray 265717h6, puck xck3-10. SeMet data set: Microlytic MCSG1 screen H6 optimization: 3M Sodium formate, 100mM Sodium Acetate / HCl pH 4.43: AcbaC.18885.a.B2.PS38034 at 18.0mg/ml, cryo: well D12: 4M Sodium formate, 100mM Sodium Acetate/HCl pH 4.43: tray 265717h6, puck xck3-10