TABLE 2.
Data collection and refinement statistics for the recombinant wild type and mutant HbF and HbA crystal structures
| WT HbFCO | HbCO Toms River α(wt)γ(V67M) | HbCO Bristol-Alesha α(wt)β(V67M) | MetHb Bristol-Alesha α(wt)β(V67M) | HbCO Evans α(V62M)β(wt) | MetHb Evans α(V62M)β(wt) | |
|---|---|---|---|---|---|---|
| PDB entry code | 4MQJ | 4MQK | 4MQG | 4MQI | 4MQC | 4MQH |
| Crystal data | ||||||
| Resolution range | 45.14 to 1.80 Å | 45.1 to 2.24 Å | 51.48 to 1.68 Å | 35.7 to 1.92 Å | 36.9 to 2.2 Å | 50.0 to 2.5 Å |
| Space group | P21 | P21 | P41212 | P41212 | P41212 | P41212 |
| Unit cell parameters (Å, °) | a = 105.65, b = 52.43, c = 106.15, β = 113.84 | a = 106.04, b = 52.23, c = 106.38, β = 114.27 | a = b = 53.43, c = 192.22 | a = b = 53.21, c = 192.48 | a = b = 53.17, c = 192.98 | a = b = 52.93, c = 194.14 |
| Reflections (measured/unique) | 742,084/99,490 | 377,777/51,099 | 246,367/24,312 | 55,639/20,759 | 164,122/14,858 | 92,187/10,243 |
| Completeness | 99.7% (99.2%)a | 99.7% (100%) | 74.0% (17.2%) | 93.5% (96.0%) | 99.7% (99.9%) | 98.0% (94.5%) |
| 〈I〉/σ〈I〉 | 27.9 (5.86) | 20.6 (8.7) | 10.1 (2.3) | 32.1 (2.94) | 8.5 (4.5) | 15.0 (6.0) |
| Redundancy | 7.5 (7.2) | 7.4 (6.7) | 10.1 (3.52) | 2.9 (2.9) | 11.0 (13.0) | 8.9 (7.4) |
| Rmerge | 5.2% (42.0%) | 11.2% (53.7%) | 12.7% (36.2%) | 4.6% (36.0%) | 12.1% (43.7%) | 4.1% (50.0%) |
| Refinement | ||||||
| Resolution range | 45.14 to 1.80 Å | 45.1 to 2.24 Å | 51.48 to 1.65 Å | 35.7 to 1.92 Å | 36.9 to 2.2 Å | 50.0 to 2.5 Å |
| R-factor | 18.0% | 17.7% | 20.3% | 20.1% | 21.4% | 19.8% |
| Rfree | 21.5% | 23.2% | 24.3% | 23.9% | 25.0% | 25.0% |
| Root mean square deviations from ideal values | ||||||
| Bond length | 0.015 Å | 0.008 Å | 0.019 Å | 0.007 Å | 0.023 Å | 0.010 Å |
| Bond angles | 0.93° | 1.092° | 1.068° | 0.988° | 1.184° | 1.182° |
| Residues in most favorable region | 98.0% | 97.0% | 99.0% | 99.0% | 98.0% | 96.0% |
| Residues in additional allowed region | 2.0% | 3.0% | 1.0% | 1.0% | 2.0% | 4.0% |
a Parameters in parentheses are for the outer resolution shell.