9OK1

Crystal structure of E. coli ApaH in complex with CDP

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	166.658, 55.048, 120.473
Unit cell angles	90.00, 130.00, 90.00

Refinement procedure

Resolution	29.870 - 1.810
R-factor	0.197
Rwork	0.196
R-free	0.22600
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]	29.950	1.860
High resolution limit [Å]	1.810	1.810
Rmerge	0.102	0.779
Number of reflections	75957	5178
<I/σ(I)>	10.1	2
Completeness [%]	99.2	91.4
Redundancy	5.5	4.7
CC(1/2)	0.994	0.686

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 CDP, 1 mM DTT, 8 mM MgCl2, 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.