Data quality metrics extracted from 4lce.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": "7f64f4a9fb5ebe827d449bc5faeb35c0",
  "space_group_name": "P 64 2 2",
  "unit_cell": {
    "a": 88.970,
    "b": 88.970,
    "c": 161.538,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.99000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.380],
    "number_observations_unique": 15565,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.065
      },
      {
        "type": "I/SigI",
        "value": 16.700
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 10.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.470,2.380],
      "number_observations_unique": 1541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.600
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.470],
      "number_observations_unique": 1551,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.500
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.560],
      "number_observations_unique": 1545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.500
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.680],
      "number_observations_unique": 1547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.500
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.820],
      "number_observations_unique": 1568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.300
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.000],
      "number_observations_unique": 1567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.200
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.230],
      "number_observations_unique": 1576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 10.800
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.550],
      "number_observations_unique": 1563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 9.800
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.070],
      "number_observations_unique": 1481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 9.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.130],
      "number_observations_unique": 1626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 9.100
        }
      ]
    }
  ]

}
  

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


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