9SIS

THE CRYSTAL STRUCTURE OF HUMAN MUSCLE ALPHA-ACTININ-2 R457C mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 2 21 21
Unit cell lengths	73.326, 102.702, 181.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.330 - 3.700
R-factor	0.2451
Rwork	0.243
R-free	0.29080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.002
Data reduction software	DIALS (2.2.11)
Data scaling software	DIALS (2.2.11)
Phasing software	MOLREP (11.9.02)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	181.800	3.760
High resolution limit [Å]	3.700	3.700
Rmerge	0.194
Number of reflections	15303	725
<I/σ(I)>	7.9	0.4
Completeness [%]	100.0	100
Redundancy	12.9	13.7
CC(1/2)	1.000	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289.15	6.5% PEG smear high, 0.1 M HEPES buffer pH 6.5, 0.01 M Ethylenediaminetetraacetic Acid (EDTA) and 0.17 M Magnesium Formate