9OND

Crystal structure of E. coli ApaH in complex with ppAGG

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	2022-02-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	166.332, 54.824, 119.172
Unit cell angles	90.00, 129.28, 90.00

Refinement procedure

Resolution	82.880 - 2.160
R-factor	0.1982
Rwork	0.196
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.031
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.240	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.123	1.154
Number of reflections	43891	2243
<I/σ(I)>	6.7	0.9
Completeness [%]	97.2	99
Redundancy	3.6	3.5
CC(1/2)	0.993	0.351

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	Conditions: 0.3 mM ApaH (10 mg/mL), 1 mM DTT, 0.7 mM ppAGG, 4 mM MgCl2, 10 mM Ca(OAc)2, 25 mM Hepes (pH 7.5), 0.2 M NaCl. Well solution: 0.2 M Trisodium citrate, 20% PEG3350