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Bioresources and Bioprocessing

Table 1 Data collection and refinement statistics of CtPL-DM crystals

From: Functional tailoring of a PET hydrolytic enzyme expressed in Pichia pastoris

 

CtPL-DM

CtPL-DM-S155A

CtPL-DM-N181A-F235L-S155A

Data collection

   

 Space group

P3221

P21212

I222

Unit cell

   

 a, b, c [Å]

115.4/115.4/94.7

65.3/153.9/53.0

43.8/62.4/157.2

 α/β/γ (°)

90/90/120

90/90/90

90/90/90

 Resolution [Å]

37.76–2.08

(2.11–2.08)a

36.29–2.14

(2.27–2.14)

33.61–1.92

(1.95–1.92)

 Unique reflections

44,073 (1813)

30,315 (1224)

16,729 (731)

 Redundancy

8.49 (6.53)

9.32 (6.15)

6.46 (4.61)

 Completeness [%]

100.0 (100.0)

99.9 (100.0)

98.7 (95.3)

 Average I/σ (I)

9.86 (2.04)

12.52 (3.79)

14.69 (3.98)

 Rmerge [%]b

13.8 (59.3)

11.62 (36.77)

8.23 (26.73)

Refinementc

   

 No. of reflections

41,816 (3070)

28,774 (2074)

15,834 (1117)

 Rwork (95% of data)

0.200 (0.292)

0.169 (0.199)

0.197 (0.246)

 Rfree (5% of data)

0.254 (0.324)

0.220 (0.237)

0.262 (0.291)

 r.m.s.d. bonds [Å]d

0.009

0.009

0.008

 r.m.s.d. angles [º]

1.60

1.61

1.56

Ramachandran statisticse

  

 Most favored [%]

97.8

97.4

98.8

 Allowed [%]

2.1

2.6

1.2

 Disallowed [%]

0.2

0

0

No. of non-H atoms / Average B [Ã…2]

  

 Protein

4118/27.1

4137/18.4

1963/23.5

 Water

512/34.8

458/28.6

142/27.9

 Ligand

30/50.2

28/29.5

–

PDB ID code

8IAN

8IBI

8IBJ

  1. aValues in parentheses are for the highest resolution shell
  2. bRmerge = ΣhklΣi|Ii(hkl)-〈I(hkl)〉|/ΣhklΣiIi(hkl), in which the sum is over all the i measured reflections with equivalent Miller indices hkl;〈I(hkl)〉is the averaged intensity of these i reflections, and the grand sum is over all measured reflections in the data set
  3. cAll positive reflections were used in the refinement
  4. dAccording to Engh and Huber (Engh and Huber 1991)
  5. eCalculated by using MolProbity (Chen et al. 2010)
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