5EU2

Crystal structure of murine neuroglobin mutant V101F at ambient pressure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID09
Synchrotron site	ESRF
Beamline	ID09
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2013-07-12
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.4104
Spacegroup name	H 3 2
Unit cell lengths	89.024, 89.024, 113.879
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.1578
Rwork	0.155
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o4t
RMSD bond length	0.020
RMSD bond angle	1.972
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.512	44.512	2.110
High resolution limit [Å]	1.998	6.320	2.000
Rmerge		0.041	0.872
Rmeas	0.142
Rpim	0.058	0.020	0.387
Total number of observations	62143	1930	8949
Number of reflections	11681
<I/σ(I)>	9.4	29.4	2
Completeness [%]	97.7	95.1	97.9
Redundancy	5.3	4.8	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.6 M ammonium sulfate, 0.1 M MES, 10 % dioxane