5O27

Crystal structure of murine neuroglobin mutant V140W under 30 bar xenon pressure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	293
Detector technology	CCD
Collection date	2011-02-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.980
Spacegroup name	H 3 2
Unit cell lengths	89.811, 89.811, 114.333
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.310
R-factor	0.1538
Rwork	0.151
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q1f
RMSD bond length	0.025
RMSD bond angle	2.261
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.309	46.063	2.430
High resolution limit [Å]	2.308	7.300	2.310
Rmerge		0.041	0.576
Rmeas	0.096	0.047	0.641
Rpim	0.041	0.022	0.274
Number of reflections	7961
<I/σ(I)>	12.9	11.3	1.3
Completeness [%]	99.6	96.4	99.6
Redundancy	4.9	4.4	4.9

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