7QF7

Orthorhombic crystal structure of PTG CBM21 in complex with beta-cyclodextrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9718
Spacegroup name	P 2 21 21
Unit cell lengths	38.593, 56.443, 70.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.074 - 1.470
R-factor	0.1765
Rwork	0.175
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eef
RMSD bond length	0.005
RMSD bond angle	0.935
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.074	44.070	1.500
High resolution limit [Å]	1.470	8.050	1.470
Rmerge	0.047	0.038	0.981
Rmeas	0.052	0.042	1.058
Rpim	0.020	0.018	0.391
Total number of observations		1065	9328
Number of reflections	26941	204	1314
<I/σ(I)>	17.1	42.7	2.1
Completeness [%]	99.9	99.2	100
Redundancy	6.8	5.2	7.1
CC(1/2)	0.999	0.998	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	3 M NaCl