4X8M

Crystal structure of E. coli Adenylate kinase Y171W mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR-H
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-15
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	123.566, 31.618, 63.080
Unit cell angles	90.00, 114.42, 90.00

Refinement procedure

Resolution	33.800 - 2.600
R-factor	0.2491
Rwork	0.246
R-free	0.30890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ake
RMSD bond length	0.003
RMSD bond angle	0.648
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]	33.800	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.074	0.275
Number of reflections	31147
<I/σ(I)>	26	3.7
Completeness [%]	97.5	82.3
Redundancy	4.2	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	28% PEG 4K, 0.2 M NaOAc, 0.1 M Tris-HCl