6MFW

Crystal structure of a 4-domain construct of LgrA in the substrate donation state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	66.370, 133.870, 162.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.333 - 2.500
R-factor	0.2021
Rwork	0.200
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5es5
RMSD bond length	0.004
RMSD bond angle	0.672
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.333	2.580
High resolution limit [Å]	2.500	2.500
Number of reflections	50890	4629
<I/σ(I)>	10.1
Completeness [%]	100.0	99.9
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.7	295	Protein + 2.5 mM AMPcPP + 2.5 mM valine + 2 mM N5-fTHF in 2.5 mM magnesium chloride, 15% PEG4000, 100 mM Tris, pH 7.78, 25 mM Tris, pH 7.5, 100 mM sodium chloride equilibrated against a reservoir containing 2.5 mM magnesium chloride, 18% PEG4000, 150 mM sodium chloride, 100 mM Tris, pH 7.7, drops streak-seeded from a seed stock of LgrA (F-A-PCP-C) crystals