5EO8

Crystal structure of AOL(868)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	58.595, 58.595, 397.601
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.196 - 1.600
R-factor	0.1645
Rwork	0.164
R-free	0.18260
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.021
Data reduction software	XDS
Data scaling software	Aimless (0.2.13)
Phasing software	SHELX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.390	47.390	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.191	0.043	3.983
Rpim	0.028	0.007	0.572
Total number of observations	2675664	16113	131722
Number of reflections	55524
<I/σ(I)>	24.2	80.1	1.6
Completeness [%]	100.0	99.4	99.9
Redundancy	48.2	33.2	48.5
CC(1/2)	1.000	1.000	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	1.0 M mono-Ammonium dihydrogen Phosphate, 0.1 M tri-Sodium Citrate dihydrate