5NW6

Crystal structure of murine neuroglobin under 50 bar krypton pressure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	293
Detector technology	CCD
Collection date	2012-06-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	H 3 2
Unit cell lengths	89.126, 89.126, 115.265
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.1564
Rwork	0.155
R-free	0.18060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q1f
RMSD bond length	0.013
RMSD bond angle	1.558
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.134	26.029	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.019	0.366
Rmeas	0.046	0.021	0.395
Rpim	0.017	0.008	0.146
Number of reflections	19585
<I/σ(I)>	21.8	27.4	2.1
Completeness [%]	99.9	97.6	100
Redundancy	7.1	6.7	7.3

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