Data quality metrics extracted from 3cqw.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": "760e6797373c117f40387453145f347f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.505,
    "b": 55.879,
    "c": 92.864,
    "alpha": 90.00,
    "beta": 102.36,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.360,2.000],
    "number_observations_unique": 28544,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 13.000
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 3.660
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "number_observations": 9838,
      "number_observations_unique": 2785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 96.80
        },
        {
          "type": "Redundancy",
          "value": 3.52
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "number_observations": 10199,
      "number_observations_unique": 2793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 3.63
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "number_observations": 10320,
      "number_observations_unique": 2819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 3.62
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "number_observations": 10449,
      "number_observations_unique": 2836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 3.63
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "number_observations": 10445,
      "number_observations_unique": 2820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 3.63
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "number_observations": 10516,
      "number_observations_unique": 2832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 3.67
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "number_observations": 10627,
      "number_observations_unique": 2867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 11.8
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 3.69
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "number_observations": 10786,
      "number_observations_unique": 2884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 18.0
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.73
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.42],
      "number_observations": 10941,
      "number_observations_unique": 2927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 30.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.73
        }
      ]
    },
    {
      "resolution_limits": [45.36,4.31],
      "number_observations": 11012,
      "number_observations_unique": 2981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 38.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.69
        }
      ]
    }
  ]

}
  

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


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