9R71

Crystal structure of E. coli Adenylate kinase E114A mutant in complex with inhibitor Ap5a.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-03
Detector	PSI JUNGFRAU 4M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 2
Unit cell lengths	72.962, 84.516, 78.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.690 - 1.610
R-factor	0.196
Rwork	0.193
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.750
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]	57.690	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.104	2.496
Rpim	0.029	0.707
Number of reflections	63456	3017
<I/σ(I)>	14.2	1.1
Completeness [%]	99.7	96.8
Redundancy	13.5
CC(1/2)	0.999	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M sodium acetate, 0.1 M sodium citrate tribasic dihydrate pH 4.6, and 32% (w/v) PEG4000