8SBS

Fumarate C - R126A in (3-(N-morpholino)propanesulfonic acid) at pH 7.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	I 2 2 2
Unit cell lengths	61.958, 120.778, 127.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.260 - 1.910
R-factor	0.1899
Rwork	0.188
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.809	1.940
High resolution limit [Å]	1.909	1.909
Rmerge	0.067	0.722
Rmeas	0.069	0.748
Rpim	0.018	0.193
Number of reflections	37702	1877
<I/σ(I)>	24.4	3.8
Completeness [%]	100.0	100
Redundancy	7.6	14.9
CC(1/2)	0.999	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG 3350, 150 mM MOPS