5N03

Crystal structure of the decarboxylase AibA/AibB C56V variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-03
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	66.999, 93.246, 91.061
Unit cell angles	90.00, 104.41, 90.00

Refinement procedure

Resolution	19.536 - 2.100
R-factor	0.1678
Rwork	0.166
R-free	0.19830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mzw
RMSD bond length	0.002
RMSD bond angle	0.543
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]	19.540	19.540	2.100
High resolution limit [Å]	2.050	9.620	2.050
Rmerge	0.164	0.031	0.508
Rmeas	0.187	0.036	0.612
Rpim	0.090	0.018	0.331
Total number of observations	284760	2519	13791
Number of reflections	67504
<I/σ(I)>	9.8	47	2.6
Completeness [%]	99.2	88.1	92.1
Redundancy	4.2	4.1	3.3
CC(1/2)	0.986	0.999	0.712

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