Data quality metrics extracted from 2q0d.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": "7e90a1678df0d1957654934349eada3e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 80.19,
    "b": 41.97,
    "c": 106.42,
    "alpha": 90.00,
    "beta": 94.01,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.870,2.000],
    "number_observations_unique": 48171,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 8.500
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 3.560
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "number_observations": 15363,
      "number_observations_unique": 4646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 3.27
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "number_observations": 17570,
      "number_observations_unique": 4787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.64
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "number_observations": 17346,
      "number_observations_unique": 4748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.373
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 3.63
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "number_observations": 17442,
      "number_observations_unique": 4819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 3.59
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "number_observations": 17510,
      "number_observations_unique": 4825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "number_observations": 17356,
      "number_observations_unique": 4790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "number_observations": 17647,
      "number_observations_unique": 4846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.62
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "number_observations": 17605,
      "number_observations_unique": 4838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.62
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "number_observations": 17616,
      "number_observations_unique": 4871,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 18.6
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 3.58
        }
      ]
    },
    {
      "resolution_limits": [42.87,4.31],
      "number_observations": 17513,
      "number_observations_unique": 5001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 29.4
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 3.48
        }
      ]
    }
  ]

}
  

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


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