9ON7

Crystal structure of E. coli ApaH in complex with ppAG

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	2020-09-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97930
Spacegroup name	C 1 2 1
Unit cell lengths	168.882, 55.498, 121.205
Unit cell angles	90.00, 129.92, 90.00

Refinement procedure

Resolution	28.730 - 1.790
R-factor	0.213
Rwork	0.212
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.005
Data reduction software	XDS
Data scaling software	FAST_DP
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.730	1.840
High resolution limit [Å]	1.790	1.790
Rmerge	0.136	0.727
Number of reflections	78435	5385
<I/σ(I)>	8.5	2
Completeness [%]	97.1	90.7
Redundancy	5.8	5.8
CC(1/2)	0.991	0.724

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, 2 mM ppAG, 3 mM MgCl2, 10 mM Ca(OAc)2, 25 mM Hepes (pH 7.5), 0.2 M NaCl. Well solution: 0.1 M Hepes (pH 7.5), 1.0 M Ammonium sulfate, 0.5% PEG8K.