9UMK

crystal structure of apo MbUSP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97954
Spacegroup name	P 31 2 1
Unit cell lengths	134.560, 134.560, 71.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.980 - 2.180
R-factor	0.1987
Rwork	0.197
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.980	2.250
High resolution limit [Å]	2.180	2.180
Rmerge	0.067	1.521
Rmeas	0.069	1.560
Rpim	0.016	0.342
Total number of observations	761738	69372
Number of reflections	39120	3372
<I/σ(I)>	24.7	2.1
Completeness [%]	100.0
Redundancy	19.5	20.6
CC(1/2)	1.000	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris-HCl buffer at pH 7.0, 3.2 M sodium formate.