7S4R

Serial Macromolecular Crystallography at ALBA Synchrotron Light Source - alpha Spectrin-SH3 domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	298
Detector technology	PIXEL
Collection date	2018-09-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	34.200, 42.600, 50.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.640 - 2.100
R-factor	0.1995
Rwork	0.194
R-free	0.23989
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f17
RMSD bond length	0.015
RMSD bond angle	1.755
Data reduction software	CrystFEL
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.600	2.170
High resolution limit [Å]	2.100	2.100
Number of reflections	4682	454
<I/σ(I)>	6.5	0.3
Completeness [%]	100.0	100
Redundancy	245	57
CC(1/2)	0.990	0.204

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		277	Crystals were obtained by applying several concentration/dilution steps with milli-Q water inside standard Amicon Ultra 0.5 ml centrifugal filter (3 kDa cutoff). A crystalline slurry appeared when most citric acid buffer was removed