9OJQ

Crystal structure of E. coli ApaH in complex with ADP, active state

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	2023-08-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	C 1 2 1
Unit cell lengths	167.027, 55.028, 120.182
Unit cell angles	90.00, 129.75, 90.00

Refinement procedure

Resolution	32.270 - 2.000
R-factor	0.2062
Rwork	0.204
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.958
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]	32.270	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.215	1.633
Number of reflections	56473	2839
<I/σ(I)>	4.8	0.9
Completeness [%]	99.6	99.4
Redundancy	4.7	4.8
CC(1/2)	0.985	0.337

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, 4 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), 0.2 M Li2SO4, 25% PEG3350.