5XFC

Serial femtosecond X-ray structure of a stem domain of human O-mannose beta-1,2-N-acetylglucosaminyltransferase solved by Se-SAD using XFEL (refined against 13,000 patterns)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	293
Detector technology	CCD
Collection date	2015-04-05
Detector	MPCCD
Wavelength(s)	0.954
Spacegroup name	P 21 21 2
Unit cell lengths	71.210, 91.050, 53.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.143 - 1.400
R-factor	0.1717
Rwork	0.170
R-free	0.20670
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.026
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	SHELXDE
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.000	23.981	1.456
High resolution limit [Å]	1.400	2.910	1.400
Number of reflections	133050	14759
<I/σ(I)>	3.302097	5.45	0.63
Completeness [%]	100.0	100	100
Redundancy	74.2929	111.5	44.3
CC(1/2)	0.932	0.868	0.173

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7	293	HEPES-NaOH, PEG4000