Data quality metrics extracted from 4q6e.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": "e0f89d333bf02499dd56a289e4ed740f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.237,
    "b": 41.241,
    "c": 72.189,
    "alpha": 90.0,
    "beta": 104.3,
    "gamma": 90.0
  },
  "wavelengths": [0.82661],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.241,1.12],
    "number_observations_unique": 85569,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 14.400
      },
      {
        "type": "Completeness",
        "value": 92.800
      },
      {
        "type": "Redundancy",
        "value": 6.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.18,1.12],
      "number_observations": 46827,
      "number_observations_unique": 8952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 66.70
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [1.25,1.18],
      "number_observations": 67542,
      "number_observations_unique": 11389,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 89.90
        },
        {
          "type": "Redundancy",
          "value": 5.90
        }
      ]
    },
    {
      "resolution_limits": [1.34,1.25],
      "number_observations": 77973,
      "number_observations_unique": 11779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "I/SigI",
          "value": 5.5
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [1.45,1.34],
      "number_observations": 72218,
      "number_observations_unique": 10928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [1.59,1.45],
      "number_observations": 67407,
      "number_observations_unique": 10116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [1.77,1.59],
      "number_observations": 61068,
      "number_observations_unique": 9078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 97.90
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.05,1.77],
      "number_observations": 56141,
      "number_observations_unique": 8098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 6.90
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.05],
      "number_observations": 47242,
      "number_observations_unique": 6901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 11.5
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [3.55,2.51],
      "number_observations": 37006,
      "number_observations_unique": 5333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 6.90
        }
      ]
    },
    {
      "resolution_limits": [41.24,3.55],
      "number_observations": 19798,
      "number_observations_unique": 2995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 8.2
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    }
  ]

}
  

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


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