6TBI

Structure of a beta galactosidase with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	99.120, 115.910, 116.103
Unit cell angles	90.20, 89.96, 90.08

Refinement procedure

Resolution	116.100 - 1.460
R-factor	0.1282
Rwork	0.126
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1i
RMSD bond length	0.017
RMSD bond angle	1.979
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.100	1.480
High resolution limit [Å]	1.460	1.460
Number of reflections	865389	41941
<I/σ(I)>	9.6
Completeness [%]	96.4
Redundancy	3.4
CC(1/2)	0.996	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Sodium acetate