Data quality metrics extracted from 3ccs.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": "d68e3ba40f866cd16c071635a0e9402b",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 212.241,
    "b": 299.185,
    "c": 575.159,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.950],
    "number_observations_unique": 371978,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 11.600
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.06,2.95],
      "number_observations_unique": 36659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.711
        },
        {
          "type": "Completeness",
          "value": 96.90
        },
        {
          "type": "Redundancy",
          "value": 3.10
        }
      ]
    },
    {
      "resolution_limits": [3.18,3.06],
      "number_observations_unique": 36634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "Completeness",
          "value": 96.90
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.18],
      "number_observations_unique": 36673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "Completeness",
          "value": 96.70
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.32],
      "number_observations_unique": 36736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 97.10
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [3.72,3.50],
      "number_observations_unique": 37027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 97.60
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.72],
      "number_observations_unique": 37286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [4.41,4.00],
      "number_observations_unique": 37384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 98.30
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [5.04,4.41],
      "number_observations_unique": 37569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [6.35,5.04],
      "number_observations_unique": 37880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.35],
      "number_observations_unique": 38130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 97.70
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    }
  ]

}
  

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


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