4X8L

Crystal structure of E. coli Adenylate kinase P177A mutant in complex with inhibitor Ap5a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-22
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	82.572, 72.665, 79.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.000 - 1.700
R-factor	0.1787
Rwork	0.177
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ake
RMSD bond length	0.003
RMSD bond angle	0.872
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.250	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.061	0.267
Number of reflections	52935
<I/σ(I)>	19.5	5
Completeness [%]	99.4	96.8
Redundancy	7.1	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	30% PEG 4K, 0.2 M AmAc, 0.1 M Tris-HCl, Ap5a in five time stoichiometric excess