7PSP

Crystal structure of S100A4 labeled with NU000846b.

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	2019-11-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	P 64 2 2
Unit cell lengths	109.540, 109.540, 89.870
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.770 - 2.610
R-factor	0.2473
Rwork	0.245
R-free	0.28570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c1v
RMSD bond length	0.002
RMSD bond angle	0.520
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.200	2.680
High resolution limit [Å]	2.610	2.610
Rmerge	0.074
Rmeas	0.076
Rpim	0.018
Number of reflections	18350	10160
<I/σ(I)>	0.1467
Completeness [%]	99.9
Redundancy	1.8
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Labelled protein in 3M sodium chloride, 0.1M citrate, pH 3.5