7PSQ

Crystal structure of S100A4 labeled with NU074381b.

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	2020-02-02
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97625
Spacegroup name	P 2 21 21
Unit cell lengths	64.913, 70.404, 107.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.910 - 1.910
R-factor	0.2064
Rwork	0.205
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c1v
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.630	42.770
High resolution limit [Å]	1.990	8.900
Number of reflections	34616	461
<I/σ(I)>	15.1
Completeness [%]	99.0
Redundancy	13.4
CC(1/2)	1.000	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	MES 25mM, 12.5% ethylene glycol