9OQB

Crystal structure of E. coli ApaH in complex with Up4AGG

This is a non-PDB format compatible entry.

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	167.177, 55.030, 120.179
Unit cell angles	90.00, 129.77, 90.00

Refinement procedure

Resolution	28.450 - 2.040
R-factor	0.2019
Rwork	0.201
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.962
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]	29.000	2.060
High resolution limit [Å]	2.030	2.030
Rmerge	0.145	1.184
Number of reflections	52609	2508
<I/σ(I)>	29.6	2.3
Completeness [%]	97.6	96.1
Redundancy	4.6	4.2
CC(1/2)	0.987	0.401

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), 0.1 M NaCl and soaked with Up4AGG. Well solution: 0.1 M Hepes (pH 7.5), 1.0 M Ammonium sulfate, 0.5% PEG8K.