9OQ9

Crystal structure of E. coli ApaH in complex with Ap4AGG

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	2021-10-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97903
Spacegroup name	C 1 2 1
Unit cell lengths	166.633, 55.019, 120.040
Unit cell angles	90.00, 129.80, 90.00

Refinement procedure

Resolution	29.510 - 1.960
R-factor	0.2084
Rwork	0.207
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.989
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]	29.510	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.124	0.659
Number of reflections	59755	4152
<I/σ(I)>	7.9	2.1
Completeness [%]	99.4	94.5
Redundancy	4.8	4.7
CC(1/2)	0.992	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	Conditions: 0.3 mM ApaH (10 mg/mL), 4 mM MgCl2, 10 mM Ca(OAc)2, 1 mM DTT, 25 mM Hepes (pH 7.5), 0.1 M NaCl and soaked with Ap4AGG. Well solution: 0.1 M Hepes (pH 7.5), 0.2 M Li2SO4, 25% PEG3350.