4X8O

Crystal structure of E. coli Adenylate kinase Y171W 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	2014-01-12
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	82.257, 72.654, 79.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.129 - 2.100
R-factor	0.1803
Rwork	0.177
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ake
RMSD bond length	0.004
RMSD bond angle	0.856
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]	41.200	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.090	0.363
Number of reflections	28449
<I/σ(I)>	32	6.48
Completeness [%]	99.7	98.1
Redundancy	14.8	4.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	28% PEG 4K, 0.1 M NaCit., 0.2 M AmAc