8VNI

A ligand-free crystal structure of mercaptosuccinate dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-19
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97741
Spacegroup name	P 1 21 1
Unit cell lengths	41.188, 35.312, 72.310
Unit cell angles	90.00, 94.25, 90.00

Refinement procedure

Resolution	41.070 - 1.570
R-factor	0.1601
Rwork	0.159
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.981
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.600
High resolution limit [Å]	1.570	4.260	1.570
Rmerge	0.112	0.041	0.658
Rmeas	0.121	0.045	0.752
Rpim	0.047	0.017	0.353
Total number of observations	187876
Number of reflections	29426	1556	1435
<I/σ(I)>	5.2
Completeness [%]	99.9	100	98.2
Redundancy	6.4	6.4	4.4
CC(1/2)	0.990	0.999	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	0.1 M sodium acetate, pH 4.5, 0.2 M lithium sulfate, 30% w/v PEG8000