8WUB

The X-ray structure of human neuroglobin C120S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-05
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	84.009, 119.940, 38.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.520 - 1.500
R-factor	0.1561
Rwork	0.153
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mpm
RMSD bond length	0.016
RMSD bond angle	1.522
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.068	0.373
Rpim	0.024	0.141
Number of reflections	63053	6260
<I/σ(I)>	18.9	4.51
Completeness [%]	98.7	99.92
Redundancy	9	7.8
CC(1/2)	0.997	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.6 M ammonium sulfate,10% v/v 1,4-Dioxane, 0.1 M MES monohydrate pH 6.5