4B4Y

crystal structure of the neuroglobin from the photosymbiotic marine acoel Symsagittifera roscoffensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-02
Detector	ADSC QUANTUM 315r
Spacegroup name	P 62 2 2
Unit cell lengths	97.070, 97.070, 140.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.060 - 2.300
R-factor	0.2165
Rwork	0.215
R-free	0.25084
Structure solution method	MAD
Starting model (for MR)	NONE
RMSD bond length	0.029
RMSD bond angle	2.458
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXD
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	2.360	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.050	0.430
Number of reflections	20104
<I/σ(I)>	16.6	2.2
Completeness [%]	91.7	77.4
Redundancy	4.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		32% PEG 6000, 1.0 M LICL AND 0.1 M NA ACETATE, pH 7.5
1		7.5		32% PEG 6000, 1.0 M LICL AND 0.1 M NA ACETATE, pH 7.5