9R6U

Crystal structure of E. coli Adenylate kinase K47A mutant in complex with inhibitor Ap5A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-15
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 2 21
Unit cell lengths	73.763, 79.057, 83.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.240 - 1.770
Rwork	0.192
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.123
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MrBUMP
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.240	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.056
Rpim	0.048
Number of reflections	45314	3309
<I/σ(I)>	12.4
Completeness [%]	94.4	70
Redundancy	3.9	3.2
CC(1/2)		0.324

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	291	30% (w/v) PEG 4000, 0.2 M ammonium sulfate, 0.1 M sodium acetate