9OLY

Crystal structure of E. coli ApaH D37A mutant, apo form

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	2023-06-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92010
Spacegroup name	C 1 2 1
Unit cell lengths	167.298, 55.540, 120.676
Unit cell angles	90.00, 129.63, 90.00

Refinement procedure

Resolution	64.430 - 2.230
R-factor	0.232
Rwork	0.229
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.006
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]	92.948	2.270
High resolution limit [Å]	2.230	2.230
Rmerge	0.226	1.188
Number of reflections	41670	2064
<I/σ(I)>	3	0.8
Completeness [%]	99.5	99.8
Redundancy	3.4	3.3
CC(1/2)	0.976	0.329

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, 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.