3ZWH

Ca2+-bound S100A4 C3S, C81S, C86S and F45W mutant complexed with myosin IIA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-10
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	63.972, 63.972, 138.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.936 - 1.940
R-factor	0.1768
Rwork	0.175
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c1v
RMSD bond length	0.007
RMSD bond angle	0.671
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.400	2.100
High resolution limit [Å]	1.900	1.900
Rmerge	0.160	0.950
Number of reflections	22196
<I/σ(I)>	18.44	3.54
Completeness [%]	99.9	99.7
Redundancy	14.3	14.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6		30% PEG 4000, 0.2 M NA-ACETATE PH 5.6, 0.1 M NA-CITRATE.