Data quality metrics extracted from 3qmc.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": "e329006bd2a0bf29b871bde7bf92ea6b",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 30.545,
    "b": 75.016,
    "c": 126.282,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97924],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations_unique": 8874,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 12.900
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.180,2.100],
      "number_observations_unique": 867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.500
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.180],
      "number_observations_unique": 863,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.260],
      "number_observations_unique": 882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.370],
      "number_observations_unique": 850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.490],
      "number_observations_unique": 879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.650],
      "number_observations_unique": 870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.850],
      "number_observations_unique": 907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.140],
      "number_observations_unique": 870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.590],
      "number_observations_unique": 917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.520],
      "number_observations_unique": 969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    }
  ]

}
  

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


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