7QFA

Monoclinic 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	I 1 2 1
Unit cell lengths	66.830, 42.866, 168.994
Unit cell angles	90.00, 100.67, 90.00

Refinement procedure

Resolution	41.506 - 2.000
R-factor	0.175
Rwork	0.173
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2eef
RMSD bond length	0.007
RMSD bond angle	1.057
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]	46.810	46.810	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.106	0.038	0.953
Rmeas	0.115	0.043	1.035
Rpim	0.045	0.018	0.399
Total number of observations	208427	2042	15460
Number of reflections	31810	380	2338
<I/σ(I)>	12	36.1	2.2
Completeness [%]	99.0	96.3	98.7
Redundancy	6.6	5.4	6.6
CC(1/2)	0.998	0.997	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	25% PEG 1500