7MEL

Sco GlgEI-V279S in complex with 4-alpha-glucoside of validamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 41 21 2
Unit cell lengths	113.049, 113.049, 311.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.780 - 1.750
R-factor	0.1764
Rwork	0.176
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u31
RMSD bond length	0.008
RMSD bond angle	0.889
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.780	1.813
High resolution limit [Å]	1.750	1.750
Rmerge	0.092	1.308
Rmeas	0.096	1.618
Rpim	0.026	0.931
Number of reflections	195923	14983
<I/σ(I)>	16.2	0.93
Completeness [%]	96.2	71.7
Redundancy	11.6	2.4
CC(1/2)	0.999	0.357

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289.15	0.2 mM Sodium citrate pH 7 and 10 % PEG 3,350