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Table 1 Data collection, phasing and refinement statistics

From: Structural characterization of a ribose-5-phosphate isomerase B from the pathogenic fungus Coccidioides immitis

 

Iodide

Phosphate

Malonic acid

Data reduction

   

Space group

C2

F 222

F 222

Unit-cell parameters

a = 103.2 Å, b = 49.9 Å, c = 62.0 Å, β = 108.6°

a = 77.7 Ã…, b = 85.2 Ã…, c = 96.3 Ã…

a = 77.5 Ã…, b = 84.4 Ã…, c = 96.2 Ã…

Resolution range (Ã…)

50-1.9 (1.95-1.90)

50-1.8 (1.85-1.80)

50-1.7 (1.74-1.70)

Unique reflections

23,513 (1520)

14,967 (1088)

16,561 (1028)

Rmerge

0.043 (0.286)

0.123 (0.397)

0.044 (0.256)

Mean I/σ(I)

13.9 (2.9)

17.5 (3.0)

34.7 (6.6)

Completeness

98.9% (87.5%)

99.8% (98.7%)

94.5% (80.2%)

Multiplicity

5.8 (2.9)

6.9 (3.9)

9.6 (5.3)

Phasing

   

Anomalous Correlation

58% (8%)

  

SigAno

1.53 (0.81)

  

Iodide Sites

21

  

FOM (Phaser EP)

0.53

  

Refinement

   

Rcryst

0.166 (0.185)

0.150 (0.212)

0.144 (0.156)

Rfree

0.205 (0.242)

0.176 (0.270)

0.175 (0.189)

RMSD bonds (Ã…)

0.015

0.015

0.012

RMSD angles (°)

1.364

1.288

1.323

Protein Atoms

2415

1198

1210

Waters

213

173

169

Iodide Ions

29

0

0

Mean B-factor (Ã…2)

18.3

13.2

13.7

Reflections

22,275 (1434)

14,170 (1031)

15,677 (968)

Rfree Reflections

1205

752

832

Validation

   

Ramachandran favored

100%

100%

98.7%

Ramachandran outliers

0%

0%

0%

Molprobity score [35]

1.42 (97th percentile)

0.98 (100th)

1.32 (97th)

PDB ID

3QD5

3SDW

3SGW

  1. Rfree = Σh||Fobs| - |Fcalc||/Σh|Fobs|. Values in parenthesis indicate the values for the highest of twenty resolution shells
  2. Rfree was calculated using 5% of the reflections omitted from the refinement [31].