Table 3. Re-refinement of selected joint neutron/X-ray models from the PDB using neutron diffraction data only.
Comparison of published R-factor statistics and those obtained by re-refinement using REFMAC5.
| PDB information | REFMAC5 refinement statistics | |||||
|---|---|---|---|---|---|---|
| PDB code | Published resolution range (low–high) (Å) | Published R values (work/free) (%) | Initial R values (work/free) (%) | Final R values (work/free) (%) | Data completeness (%) | No. of reflections |
| 2r24 | 40.11–2.19 | 25.7/29.1 | 25.9/29.7 | 22.1/30.0 | 72.76 | 10892 |
| 3r98 | 53.54–2.40 | 20.7/25.1 | 20.8/26.1 | 18.4/25.7 | 74.99 | 11610 |
| 3r99 | 53.54–2.40 | 20.7/25.0 | 20.8/26.1 | 18.5/25.6 | 74.99 | 11610 |
| 3vxf | 44.87–2.75 | 18.3/23.4 | 17.7/23.6 | 17.0/24.3 | 73.72 | 7670 |
| 3x2o | 18.83–1.50 | 22.8/25.1 | 23.6/25.6 | 21.1/24.0 | 93.49 | 23109 |
| 3x2p | 19.68–1.52 | 21.8/26.0 | 22.8/26.6 | 22.0/25.5 | 91.46 | 25101 |
| 4cvi | 39.84–2.41 | 17.6/24.3 | 17.6/23.8 | 14.8/22.9 | 73.74 | 11426 |
| 4dvo | 20.00–2.00 | 19.0/21.4 | 19.8/22.1 | 17.9/22.6 | 91.62 | 28663 |
| 4gpg | 37.61–1.98 | 19.5/25.9 | 20.0/25.9 | 20.0/26.0 | 69.97 | 10446 |
| 4ny6 | 26.77–1.85 | 17.6/22.4 | 19.6/22.3 | 15.2/21.1 | 89.97 | 4654 |
| 4pdj | 32.40–1.99 | 23.0/27.1 | 23.6/25.9 | 20.4/26.1 | 78.41 | 8315 |
| 4pvm | 36.38–2.00 | 20.9/27.1 | 21.4/27.1 | 19.0/27.4 | 76.96 | 12062 |
| 4pvn | 52.28–2.30 | 20.9/26.2 | 21.4/26.8 | 18.6/27.0 | 98.62 | 10831 |
| 4qcd | 21.19–1.93 | 16.7/22.7 | 17.8/22.5 | 17.5/22.6 | 79.33 | 16540 |
| 4qdw | 20.00–1.80 | 16.6/17.9 | 19.2/18.2 | 16.2/17.5 | 72.86 | 31459 |
| 4s2g | 20.00–2.00 | 16.4/18.2 | 17.5/18.4 | 14.4/18.8 | 93.51 | 13125 |
| 4xpv | 20.00–2.00 | 26.4/30.4 | 27.3/30.0 | 24.8/29.9 | 80.58 | 11251 |
| 5a93 | 15.03–2.20 | 21.7/23.6 | 23.0/22.8 | 15.9/23.7 | 71.94 | 11004 |
| 5cg5 | 53.57–2.40 | 18.6/22.9 | 19.3/22.9 | 17.5/22.8 | 98.45 | 17458 |
| 5cg6 | 22.12–2.40 | 26.0/28.7 | 26.0/25.3 | 24.2/27.0 | 98.25 | 17245 |
| 5jpr | 36.71–2.20 | 23.6/31.0 | 23.6/31.0 | 20.2/31.2 | 68.13 | 8761 |
| 5mon | 22.13–1.42 | 17.0/18.1 | 20.7/21.4 | 18.2/20.9 | 90.56 | 36196 |
| 5moo | 22.09–1.43 | 17.0/18.5 | 19.9/20.9 | 18.0/20.3 | 93.83 | 36397 |
| 5mop | 21.33–1.45 | 17.2/18.4 | 19.4/20.6 | 17.7/20.7 | 90.20 | 33722 |
| 5moq | 25.43–1.50 | 15.0/16.7 | 17.1/18.5 | 15.3/18.5 | 89.39 | 30123 |
| 5mor | 19.67–1.49 | 19.6/20.7 | 22.8/23.8 | 18.9/22.0 | 93.38 | 32293 |
| 5mos | 22.15–1.50 | 16.6/18.0 | 18.7/19.5 | 16.9/19.8 | 88.77 | 30027 |
| 5xpe | 17.02–2.09 | 22.5/27.8 | 24.2/28.2 | 21.0/28.7 | 78.13 | 9595 |
| 5zn0 | 33.76–1.90 | 18.8/24.7 | 19.6/24.9 | 17.4/25.6 | 97.05 | 22817 |
| 6bbr | 15.00–2.30 | 22.1/24.6 | 25.8/25.1 | 21.4/26.1 | 90.97 | 7336 |
| 6bbz | 15.43–2.20 | 19.8/22.0 | 24.2/24.0 | 19.7/24.6 | 92.18 | 8108 |
| 6bq8 | 40.00–2.20 | 23.2/28.8 | 22.8/28.4 | 20.5/30.6 | 72.77 | 5686 |
| 6exy | 28.20–1.70 | 15.0/18.7 | 18.6/19.5 | 15.8/19.5 | 95.37 | 14401 |
| 6u0c | 15.00–2.10 | 21.8/25.0 | 23.2/27.1 | 19.0/26.3 | 84.10 | 10060 |
| 6u0e | 14.51–1.89 | 21.7/25.4 | 26.1/28.0 | 21.8/26.9 | 91.19 | 14921 |
| 6u0f | 13.79–2.00 | 21.9/24.1 | 25.2/26.5 | 20.6/25.9 | 86.60 | 12087 |
| 7a0l | 40.00–2.10 | 21.5/23.0 | 23.0/23.2 | 17.0/26.0 | 78.62 | 18131 |
| 7d6g | 26.33–2.10 | 17.7/21.9 | 20.3/22.1 | 16.3/22.4 | 71.99 | 6598 |
| 7jun | 14.96–2.50 | 20.1/25.3 | 20.3/25.2 | 17.9/26.5 | 83.14 | 7617 |
| 7tx3 | 14.12–1.89 | 22.6/27.5 | 23.0/27.9 | 21.8/28.5 | 93.70 | 22968 |
| 7tx4 | 12.75–2.35 | 17.7/25.9 | 17.9/25.9 | 16.4/26.1 | 85.83 | 5371 |
| 7tx5 | 32.87–2.30 | 18.7/25.9 | 19.4/26.5 | 18.1/27.1 | 75.39 | 5882 |