8VGC

Complex of ExbD with D-box peptide: Orthorhombic form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92011
Spacegroup name	P 21 21 21
Unit cell lengths	49.260, 60.640, 73.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.630 - 1.420
R-factor	0.2047
Rwork	0.204
R-free	0.22060
Structure solution method	SIRAS
RMSD bond length	0.013
RMSD bond angle	1.350
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.630	24.630	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.069	0.074	3.246
Rmeas	0.072	0.078	3.367
Rpim	0.020
Number of reflections	42453	540	3087
<I/σ(I)>	17.39
Completeness [%]	99.9
Redundancy	14
CC(1/2)	0.998	0.995	0.392

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.6	277	2M ammonium sulfate in 0.1 M sodium acetate pH 4.6. Microbatch under Al's oil