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Table 2 Crystallographic data and refinement statistics

From: Characterization of resistance to a potent d-peptide HIV entry inhibitor

 

Q577R

Data

 Processing software

HKL2000

 Space group

R3 (48.8, 48.8, 67.6)

 Resolution (Å)

50.0–1.30

 Resolution (Å) (high-resolution shell)

(1.35–1.30)

 # Reflections measured

144,573

 # Unique reflections

14,571

 Redundancy

9.9

 Completeness (%)

98.5 (99.7)

  < I/σI>

7 (2.1)

 CC1/2

0.985 (0.973)

 Mosaicity (o)

0.62

 Rpim

0.038 (0.128)

Refinement

 Refinement software

PHENIX.REFINE

 Resolution (Å)

50.0–1.30

 Resolution (Å)—(high-resolution shell)

(1.347–1.300)

 # Reflections used for refinement

14,461

 # Reflections in Rfree set

1445

 Rcryst

0.190 (0.249)

 Rfree

0.240 (0.282)

 RMSD: bonds (Å)/angles (°)

0.008/1.044

  < B > (Å2): all protein atoms/# atoms

23.9/530

  < B > (Å2): solvent molecules/#water + 2 chloride ions

40.7/76

 ϕ/ψ most favored (%)/additionally allowed (%)

100/0.0