Table 2 Analysis of the presence of crystal modulation in the structures belonging to crystal form I with EVAL15 package for modulated structures.

From: Pathological macromolecular crystallographic data affected by twinning, partial-disorder and exhibiting multiple lattices for testing of data processing and refinement tools

Dataset ID

2WNN

2WNQ

2WNZ

2WO5

2WPB

4BWL

Y137A

Bravais

P

P

P

P

P

P

P

Pointgroup

2/m

2/m

2/m

2/m

2/m

2/m

2/m

Cell axes a,b,c (Å)

54.8, 142.8, 83.7

54.8, 142.1, 84.5

57.4, 143.0, 83.9

54.6, 141.9, 84.0

56.8, 143.5, 84.2

56.1, 143.5, 83.6

54.8, 142.4, 83.7

alpha (°)

90.00, 109.0, 90.00

90.00, 108.9, 90.00

90.00, 109.9, 90.00

90.00, 108.9, 90.00

90.00, 109.8, 90.00

90.00, 109.6, 90.00

90.00, 109.0, 90.00

qvx1*

0.16

0.14

—

0.18

—

—

0.22

qvy1*

0.00

0.00

—

0.00

—

—

0.00

qvz1*

0.43

0.42

—

0.42

—

—

0.42

Resolution (Å)

41.9-1.65

49.9-1.80

38.7-1.80

48.7-2.20

47.8-2.05

49.6-1.80

49.9-1.80

Rmerge

0.070 (0.482)

0.081 (0.643)

0.059 (0.445)

0.121 (0.619)

0.084 (0.367)

0.088 (1.043)

0.099 (0.751)

Rmeas

0.083 (0.585)

0.096 (0.769)

0.069 (0.543)

0.144 (0.737)

0.099 (0.429)

0.103 (1.217)

0.119 (0.899)

Rpim

0.044 (0.327)

0.052 (0.417)

0.036 (0.307)

0.077 (0.395)

0.052 (0.221)

0.053 (0.623)

0.064 (0.489)

<I/sigI>

10.6 (1.8)

8.5 (1.5)

12.3 (1.8)

6.8 (2.1)

9.0 (2.9)

7.4 (1.0)

7.8 (1.4)

Completeness (%)

92.0 (61.2)

97.9 (97.0)

99.4 (94.6)

99.9 (99.7)

98.5 (97.9)

98.7 (98.0)

99.8 (98.5)

Redundancy

3.5 (3.2)

3.4 (3.3)

3.6 (3.1)

3.4 (3.4)

3.6 (3.7)

3.7 (3.8)

3.5 (3.4)

Reflections

1358205 (75799)

1111355 (107314)

413549 (32220)

625336 (60979)

282230 (28483)

419064 (42200)

1132807 (108078)

Unique

401726 (26603)

331525 (32667)

116035 (11021)

183588 (18294)

78040 (7722)

113330 (11261)

335150 (33038)

Main reflections only

Rmerge

0.051 (0.340)

0.053 (0.412)

—

0.077 (0.362)

—

—

0.061 (0.503)

Rmeas

0.061 (0.413)

0.064 (0.492)

—

0.092 (0.432)

—

—

0.073 (0.603)

Rpim

0.033 (0.232)

0.035 (0.267)

—

0.050 (0.232)

—

—

0.039 (0.329)

<I/sigI>

12.6 (2.8)

11.7 (2.5)

—

8.1 (3.0)

—

—

8.5 (1.9)

Completeness (%)

91.9 (61.3)

97.2 (96.6)

—

99.8 (99.2)

—

—

99.7 (98.3)

Redundancy

3.5 (3.2)

3.3 (3.4)

—

3.4 (3.4)

—

—

3.4 (3.4)

No. Reflections

447223 (25340)

354109 (35713)

—

203706 (20152)

—

—

373048 (35922)

  1. Four of the seven datasets were modulated. Statistics may differ slightly from Table 1 due to the processing being performed using a different package.
  2. *q vector components.
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