7BNI

Complex structure of SH3b domain with 2-hydroxybenzoic acid

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	36.719, 54.911, 49.181
Unit cell angles	90.00, 92.48, 90.00

Refinement procedure

Resolution	18.810 - 1.310
R-factor	0.1474
Rwork	0.146
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5leo
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.684	36.684	1.390
High resolution limit [Å]	1.310	3.900	1.310
Rmerge	0.052	0.029	0.797
Rmeas	0.058	0.032	0.897
Total number of observations	228042
Number of reflections	46043	1793	7222
<I/σ(I)>	15.18	51.15	1.8
Completeness [%]	97.4	97.4	95.5
Redundancy	4.953	5.181	4.72
CC(1/2)	0.999	0.999	0.693

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