7D55

Crystal structure of lys170 CBD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	I 2 2 2
Unit cell lengths	74.271, 93.838, 119.648
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.941 - 1.397
R-factor	0.1675
Rwork	0.167
R-free	0.19690
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.750
Data scaling software	HKL-2000
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.941	1.450
High resolution limit [Å]	1.397	1.400
Number of reflections	58593	573
<I/σ(I)>	2.7
Completeness [%]	100.0
Redundancy	12.4
CC(1/2)	0.998	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.1 M MES pH 6.5, 25% (w/v) PEG 5000 and 1% (w/v) benzamidine hydrochloride