5N02

Crystal structure of the decarboxylase AibA/AibB C56S variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	66.565, 93.754, 90.204
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	46.730 - 1.900
R-factor	0.1443
Rwork	0.143
R-free	0.17250
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mzw
RMSD bond length	0.005
RMSD bond angle	0.757
Data reduction software	XDS
Data scaling software	Aimless (0.3.5)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.880	46.880	1.930
High resolution limit [Å]	1.900	10.050	1.900
Rmerge	0.109	0.029	0.611
Rmeas	0.117
Rpim	0.044
Total number of observations	582277
Number of reflections	84539
<I/σ(I)>	13.6
Completeness [%]	99.9	98.5	99.7
Redundancy	6.9	6.5	7
CC(1/2)	0.998	0.999	0.833

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