Table 1 Data Collection and Refinement Statistics.

From: The room temperature crystal structure of a bacterial phytochrome determined by serial femtosecond crystallography

 

LOWT PAS-GAF, ESRF

SFX PAS-GAF, LCLS

SACLA PAS-GAF, SACLA

PDB Code

5K5B

5L8M

5LBR

Data Collection

 Collection Temperature

100 K

293 K

293 K

 Space group

C121

C121

C121

Cell dimensions

 a, b, c (Å)

93.76, 54.28, 70.15

94.10, 54.80, 69.90

96.22 55.49 71.63

 α, β, γ (°)

90.00, 92.20, 90.00

90.00, 92.60, 90.00

90.00 92.84 90.00

 Resolution (Å)

46.97–1.35 (1.38–1.35)†

38.20–2.10 (2.15–2.10)

71.55–2.20 (2.28–2.20)

 Rmerge (%)

3.60 (56.0)

—

—

 Rsplit (%)

N/A

9.19 (85.43)

11.9 (67.7)

 I/σI

18.37 (2.31)

7.77 (1.80)

5.62 (0.68)

 CC(1/2)

99.9 (76.5)

98.0 (49)

97.6 (60.4)

 Completeness (%)

98.07 (95.69)

99.97 (99.8)

100 (100)

 Redundancy

4.36 (4.23)

819 (526)

81.2 (24.1)

 Number of hits

N/A

114409

30146

 Number of indexed hits

N/A

90428

20014

Refinement

 Resolution (Å)

39.37–1.35 (1.39–1.35)

38.20–2.10 (2.15–2.10)

71.55–2.20 (2.26–2.20)

 Number of reflections

72086 (5211)

18732 (1202)

18389 (1326)

 Rwork/Rfree

0.141/0.171 (0.260/0.288)

0.176/0.218 (0.299/0.297)

0.182/0.203 (0.496/0.483)

 Number of atoms

2720

2505

2492

 Average B factor (Å2)

25.47

42.92

50.26

R.m.s. deviations

 Bond lengths (Å)

0.010

0.007

0.008

 Bond angles (°)

1.506

1.313

1.287

  1. †Highest resolution shell is shown in parenthesis.
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