A Clinically Relevant Variant of the Human Hydrogen Sulfide-Synthesizing Enzyme Cystathionine β-Synthase: Increased CO Reactivity as a Novel Molecular Mechanism of Pathogenicity?

Table 1

Data reduction and refinement statistics of CBS p.P49L structure.

	p.P49L CBS variant
PDB entry	5MMS
Data collection
Synchrotron	ESRF (Grenoble, France)
Beamline	ID30A-3
Wavelength ()	0.968
Space group	P1
Unit cell
, , ()	86.2, 86.8, 97.8
α, β, γ (°)	102.7, 103.1, 111.2
Resolution ()	76.35–2.80 (2.90–2.80)
Total number of reflections	121227 (1141)
Number of unique reflections	58862 (571)
Completeness (%)	98.5 (95.6)
Multiplicity	2.1 (2.0)
	4.8 (1.5)
(%)	17.4 (68.7)
(%)	11.2 (45.1)
(%)	97.6 (62.1)
Wilson -factor (^2)	41.8
Refinement
(%)	18.2 (27.2)
(%)	22.1 (33.1)
Number of non-H atoms	16452
Protein	15916
Ligands	351
Waters	185
r.m.s.d bonds ()	0.010
r.m.s.d. angles (°)	1.12
Protein residues	2077
Ramachandran plot
Most favoured (%)	96.6
Allowed (%)	3.2
Outliers (%)	0.3
Rotamer outliers (%)	0.3
Clashscore	0.46
MolProbity	0.88
B-factors (^2)	45.4
Protein	41.3
Ligands	29.7

Information in parenthesis refers to the last resolution shell. , where denotes multiplicity and the-th reflection . , where denotes multiplicity and j the j-th reflection . is as described previously [69]. , where and are the observed and calculated structure factors for reflection (), respectively. was calculated as but using only 5% of reflections randomly selected and omitted from refinement. MolProbity score provides a single number that represents the central MolProbity protein quality statistics; it is a log-weighted combination of Clashscore, Ramachandran not favored, and bad side-chain rotamers, giving one number that reflects the crystallographic resolution at which those values would be expected.