6RZE

Crystal structure of E. coli Adenylate kinase R119A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.873
Spacegroup name	C 1 2 1
Unit cell lengths	134.314, 31.503, 53.189
Unit cell angles	90.00, 110.93, 90.00

Refinement procedure

Resolution	48.221 - 1.690
R-factor	0.1865
Rwork	0.182
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x8h
RMSD bond length	0.006
RMSD bond angle	0.863
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.221	1.750
High resolution limit [Å]	1.690	1.700
Rmerge	0.122	0.824
Rpim	0.090	0.568
Number of reflections	22857	2087
<I/σ(I)>	7.2	1.7
Completeness [%]	99.9
Redundancy	4.7
CC(1/2)	0.994	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	PURIFIED ADK IN 50 MM NACL AND 30 MM MES BUFFER, PH 6.0 WAS CONCENTRATED TO 18 MG/ML AND CO- CRYSTALLIZED WITH A 5 MOLAR EXCESS OF AP5A. A TYPICAL DROP CONTAINED 2 MICROL OF PROTEIN MIXED WITH 2 MICROL OF PRECIPITANT AND EQUILIBRATED AGAINST 1 ML RESERVOIR SOLUTION CONTAINING 28-30% PEG 4K, 0.2 M MgCL2 AND 0.1 M Tris-HCl, PH 8.5).