5FF5

Crystal Structure of SeMet PaaA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	68.962, 170.409, 64.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.475 - 2.933
R-factor	0.2178
Rwork	0.210
R-free	0.28900
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.301
Data scaling software	Aimless (0.5.9)
Phasing software	AutoSol
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.480	29.480	3.110
High resolution limit [Å]	2.930	8.790	2.930
Rmerge	0.119	0.059	0.604
Rpim	0.024	0.012	0.123
Total number of observations	427046	14964	66451
Number of reflections	16878
<I/σ(I)>	24.9	57.8	6.9
Completeness [%]	99.7	97.4	99.4
Redundancy	25.3	21.5	25.1
CC(1/2)	0.999	0.999	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 4000, magnesium sulfate, glycerol