9OLN

Crystal structure of E. coli ApaH in complex with NAD+

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	2020-07-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97942
Spacegroup name	C 1 2 1
Unit cell lengths	167.279, 54.972, 120.184
Unit cell angles	90.00, 129.77, 90.00

Refinement procedure

Resolution	29.890 - 1.980
R-factor	0.1732
Rwork	0.172
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.025
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.180	0.738
Number of reflections	58113	2783
<I/σ(I)>	14.8	1.6
Completeness [%]	99.2	94.6
Redundancy	4.8	3.6
CC(1/2)	0.980	0.570

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, 10 mM MgCl2, 4 mM NAD+, 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.