5K1S

crystal structure of AibC

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)	1.2779
Spacegroup name	P 21 21 21
Unit cell lengths	77.294, 77.427, 309.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.942 - 2.550
R-factor	0.236
Rwork	0.234
R-free	0.26880
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.437
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.360	48.360	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.145	0.050	1.584
Rmeas	0.152
Rpim	0.042
Total number of observations	800735
Number of reflections	61786
<I/σ(I)>	16.6
Completeness [%]	100.0	98.7	100
Redundancy	13	11.6	13.6
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	3 M NaCl, 0.1 M HEPES pH 7.4