Data quality metrics extracted from 3gnd.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": "a5ee744e94d43ad66e2c4201c3cfabde",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 78.741,
    "b": 107.102,
    "c": 169.516,
    "alpha": 90.00,
    "beta": 102.62,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.03,2.900],
    "number_observations_unique": 111445,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 8.666
      },
      {
        "type": "Completeness",
        "value": 93.000
      },
      {
        "type": "Redundancy",
        "value": 1.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.00,2.90],
      "number_observations_unique": 9821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.436
        },
        {
          "type": "Completeness",
          "value": 82.10
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.00],
      "number_observations_unique": 10035,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 83.80
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [3.27,3.12],
      "number_observations_unique": 10499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "Completeness",
          "value": 87.60
        },
        {
          "type": "Redundancy",
          "value": 1.70
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.27],
      "number_observations_unique": 10850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 90.50
        },
        {
          "type": "Redundancy",
          "value": 1.60
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.44],
      "number_observations_unique": 11276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 94.20
        },
        {
          "type": "Redundancy",
          "value": 1.70
        }
      ]
    },
    {
      "resolution_limits": [3.94,3.65],
      "number_observations_unique": 11722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 97.20
        },
        {
          "type": "Redundancy",
          "value": 1.70
        }
      ]
    },
    {
      "resolution_limits": [4.33,3.94],
      "number_observations_unique": 11748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [4.96,4.33],
      "number_observations_unique": 11839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [6.24,4.96],
      "number_observations_unique": 11850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.24],
      "number_observations_unique": 11805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    }
  ]

}
  

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


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