7BNH

Complex structure at atomic resolution of SH3b domain with benzoic 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	33.954, 54.781, 51.490
Unit cell angles	90.00, 92.40, 90.00

Refinement procedure

Resolution	17.210 - 0.840
R-factor	0.0854
Rwork	0.085
R-free	0.10120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5leo
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.501	37.501	0.890
High resolution limit [Å]	0.840	2.520	0.840
Rmerge	0.028	0.025	0.132
Rmeas	0.032	0.028	0.167
Total number of observations	535196
Number of reflections	141746	6419	6716
<I/σ(I)>	27.6	54.19	5.31
Completeness [%]	83.7	99.3	24.6
Redundancy	3.776	4.436	2.35
CC(1/2)	0.999	0.999	0.968

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