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Table 3 Data collection and refinement statistics

From: Structural and functional characterisation of the methionine adenosyltransferase from Thermococcus kodakarensis

Data set

SeMet derivative

Native

PDB accession code

--

4L4Q

Space group

P 43

C 2

Unit cell parameters

  

a, b, c [Ã…]

121.2, 121.2, 247.1

134.8, 57.8, 236.4

α, β, γ [°]

90.0, 90.0, 90.0

90.0, 104.0, 90.0

Monomers per a.u.

2

4

Wavelength [Ã…]

0.9796

1.0000

Resolution [Ã…]

50.0 – 3.8 (3.9 – 3.8)*

50.0 – 2.0 (2.1 – 2.0)*

Multiplicity

6.3 (6.4)

4.7 (3.7)

Completeness [%]

99.9 (100.0)

99.2 (95.0)

I/ σ(I)

9.9 (3.9)

9.1 (1.9)

No. of unique reflections

35,046 (5,077)

119,397 (16,072)

R int

0.144 (0.476)

0.101 (0.491)

R p.i.m.

0.062 (0.203)

0.051 (0.273)

R cryst

 

0.187 (0.295)

R free

 

0.244 (0.370)

est. coordinate error [Ã…]

 

0.141

r.m.s.d. bond lengths [Ã…]

 

0.017

r.m.s.d. bond angles [°]

 

1.941

average B-factor [Ã… 2 ]

 

41.0

  1. * values in parentheses represent the highest resolution shell.