7BNG

Complex structure of SH3b domain with L-canavanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	36.898, 55.232, 48.994
Unit cell angles	90.00, 93.41, 90.00

Refinement procedure

Resolution	36.830 - 1.470
R-factor	0.1606
Rwork	0.159
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5leo
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASES
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.833	36.833	1.560
High resolution limit [Å]	1.470	4.380	1.470
Rmerge	0.086	0.026	1.184
Rmeas	0.093	0.028	1.282
Total number of observations	223756
Number of reflections	33240	1321	5278
<I/σ(I)>	14.9	63.53	1.59
Completeness [%]	98.7	99.9	97.6
Redundancy	6.732	7.079	6.736
CC(1/2)	0.999	1.000	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.5	293	0.2 M Ammonium sulfate, 0.1 M MES monohydrate pH 6.5, 30% PEG 5K