5MZZ

Crystal structure of the decarboxylase AibA/AibB in complex with 3-methylglutaconate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-21
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	66.962, 93.129, 90.798
Unit cell angles	90.00, 104.36, 90.00

Refinement procedure

Resolution	26.820 - 2.300
R-factor	0.1803
Rwork	0.179
R-free	0.20720
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mzw
RMSD bond length	0.003
RMSD bond angle	0.563
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.820	26.820	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.178	0.076	0.538
Rmeas	0.204
Rpim	0.099
Total number of observations	200861
Number of reflections	47619
<I/σ(I)>	6.6
Completeness [%]	99.1	95.8	98
Redundancy	4.2	4	4.2
CC(1/2)	0.981	0.989	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.085 M sodium acetate, 0.17 M ammonium acetate, 15 % glycerol, 25 % PEG4000