8GRZ

X-ray crystal structure of V71C human neuroglobin mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	89.497, 39.553, 48.858
Unit cell angles	90.00, 120.32, 90.00

Refinement procedure

Resolution	35.210 - 2.000
R-factor	0.2166
Rwork	0.215
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mpm
RMSD bond length	0.015
RMSD bond angle	1.549
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	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.048	0.357
Rpim	0.028	0.235
Number of reflections	9781	863
<I/σ(I)>	15.7	3.38
Completeness [%]	96.1	85.33
Redundancy	3.8	3.2
CC(1/2)	0.998	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350