4ETO

Structure of S100A4 in complex with non-muscle myosin-IIA peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-17
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	30.279, 91.989, 32.864
Unit cell angles	90.00, 112.60, 90.00

Refinement procedure

Resolution	45.990 - 1.540
R-factor	0.2111
Rwork	0.209
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q91
RMSD bond length	0.020
RMSD bond angle	1.823
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.570
High resolution limit [Å]	1.540	4.180	1.540
Rmerge	0.063	0.039	0.496
Number of reflections	24461
<I/σ(I)>	9.9
Completeness [%]	99.6	97.8	100
Redundancy	3.6	3.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M HEPES pH 7.0, 30% (v/v) Jeffamine ED-2001, Vapor diffusion, Sitting drop, temperature 298K