Data quality metrics extracted from 3wo7.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "f2dcb333d352ab2f20a754e3d73a1a0e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 54.033,
    "b": 70.058,
    "c": 82.910,
    "alpha": 90.00,
    "beta": 92.05,
    "gamma": 90.00
  },
  "wavelengths": [1.37800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.998,3.200],
    "number_observations_unique": 19141,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.110
      },
      {
        "type": "I/SigI",
        "value": 10.130
      },
      {
        "type": "Completeness",
        "value": 95.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.400,3.200],
      "number_observations": 12421,
      "number_observations_unique": 3236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "R(meas)",
          "value": 0.549
        },
        {
          "type": "I/SigI",
          "value": 2.960
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.400],
      "number_observations": 11686,
      "number_observations_unique": 3004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "R(meas)",
          "value": 0.347
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.920,3.630],
      "number_observations": 10935,
      "number_observations_unique": 2815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 7.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.290,3.920],
      "number_observations": 10121,
      "number_observations_unique": 2600,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 11.260
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.290],
      "number_observations": 5766,
      "number_observations_unique": 1529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 12.740
        },
        {
          "type": "Completeness",
          "value": 65.100
        }
      ]
    },
    {
      "resolution_limits": [5.520,4.790],
      "number_observations": 8165,
      "number_observations_unique": 2094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 14.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.740,5.520],
      "number_observations": 6879,
      "number_observations_unique": 1754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 13.470
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [9.430,6.740],
      "number_observations": 5349,
      "number_observations_unique": 1364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 20.130
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [45.998,9.430],
      "number_observations": 2838,
      "number_observations_unique": 745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 26.440
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):