13IV

E. coli DaK bound to peptide PA1, structure A

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97931
Spacegroup name	P 21 21 2
Unit cell lengths	98.532, 115.895, 37.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.630 - 3.230
R-factor	0.2519
Rwork	0.249
R-free	0.29610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.801
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.730	3.290
High resolution limit [Å]	3.230	3.230
Rmerge		1.614
Rmeas	0.308	1.922
Rpim	0.170
Number of reflections	7380	366
<I/σ(I)>	6	1.1
Completeness [%]	99.8	100
Redundancy	5.8	6.2
CC(1/2)	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2 M Na2SO4 and 2.2 M (NH4)2SO4