Data quality metrics extracted from 5doh.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": "840823523dbf4969843241cfcaea9616",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 42.162,
    "b": 41.157,
    "c": 71.854,
    "alpha": 90.00,
    "beta": 104.19,
    "gamma": 90.00
  },
  "wavelengths": [0.82661],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [69.661,1.050],
    "number_observations": 735878,
    "number_observations_unique": 195453,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.031
      },
      {
        "type": "R(meas)",
        "value": 0.044
      },
      {
        "type": "R(pim)",
        "value": 0.023
      },
      {
        "type": "I/SigI",
        "value": 17.100
      },
      {
        "type": "Completeness",
        "value": 89.400
      },
      {
        "type": "Redundancy",
        "value": 3.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.11,1.05],
      "number_observations": 103595,
      "number_observations_unique": 27750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.38
        },
        {
          "type": "R(pim)",
          "value": 0.19
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 86.70
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [1.17,1.11],
      "number_observations": 99829,
      "number_observations_unique": 26492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.23
        },
        {
          "type": "R(pim)",
          "value": 0.12
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 87.50
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [1.25,1.17],
      "number_observations": 95998,
      "number_observations_unique": 25291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.17
        },
        {
          "type": "R(pim)",
          "value": 0.09
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 89.20
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [1.36,1.25],
      "number_observations": 86473,
      "number_observations_unique": 23100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.12
        },
        {
          "type": "R(pim)",
          "value": 0.06
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 87.50
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [1.48,1.36],
      "number_observations": 85035,
      "number_observations_unique": 22178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.09
        },
        {
          "type": "R(pim)",
          "value": 0.05
        },
        {
          "type": "I/SigI",
          "value": 12.6
        },
        {
          "type": "Completeness",
          "value": 91.30
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.48],
      "number_observations": 72675,
      "number_observations_unique": 19483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.06
        },
        {
          "type": "R(pim)",
          "value": 0.03
        },
        {
          "type": "I/SigI",
          "value": 17.6
        },
        {
          "type": "Completeness",
          "value": 88.50
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [1.92,1.66],
      "number_observations": 69794,
      "number_observations_unique": 18164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.05
        },
        {
          "type": "R(pim)",
          "value": 0.02
        },
        {
          "type": "I/SigI",
          "value": 21.9
        },
        {
          "type": "Completeness",
          "value": 93.50
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [2.35,1.92],
      "number_observations": 53832,
      "number_observations_unique": 14609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.04
        },
        {
          "type": "R(pim)",
          "value": 0.02
        },
        {
          "type": "I/SigI",
          "value": 24.9
        },
        {
          "type": "Completeness",
          "value": 89.20
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [3.32,2.35],
      "number_observations": 45216,
      "number_observations_unique": 11967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.03
        },
        {
          "type": "R(pim)",
          "value": 0.02
        },
        {
          "type": "I/SigI",
          "value": 23.8
        },
        {
          "type": "Completeness",
          "value": 94.70
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [69.66,3.32],
      "number_observations": 23431,
      "number_observations_unique": 6419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.03
        },
        {
          "type": "R(pim)",
          "value": 0.02
        },
        {
          "type": "I/SigI",
          "value": 23.0
        },
        {
          "type": "Completeness",
          "value": 92.90
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    }
  ]

}
  

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


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