Data quality metrics extracted from 4dtz.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": "86cff4c74faa212b243e52bc061c6ee3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 58.701,
    "b": 146.371,
    "c": 63.983,
    "alpha": 90.00,
    "beta": 97.59,
    "gamma": 90.00
  },
  "wavelengths": [1.03300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.671,1.550],
    "number_observations_unique": 147733,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 11.800
      },
      {
        "type": "Completeness",
        "value": 95.700
      },
      {
        "type": "Redundancy",
        "value": 2.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.630,1.550],
      "number_observations": 57163,
      "number_observations_unique": 22071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.448
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.630],
      "number_observations": 54451,
      "number_observations_unique": 20836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.730],
      "number_observations": 49977,
      "number_observations_unique": 19381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 3.800
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.850],
      "number_observations": 45155,
      "number_observations_unique": 17947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.000],
      "number_observations": 44652,
      "number_observations_unique": 16639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 9.900
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.190],
      "number_observations": 38900,
      "number_observations_unique": 14731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 13.200
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.450],
      "number_observations": 31280,
      "number_observations_unique": 12519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 16.000
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [3.470,2.830],
      "number_observations": 29654,
      "number_observations_unique": 10932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 18.100
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [4.900,3.470],
      "number_observations": 21188,
      "number_observations_unique": 8094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 21.600
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [38.671,4.900],
      "number_observations": 12568,
      "number_observations_unique": 4583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 20.800
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    }
  ]

}
  

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


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