Data quality metrics extracted from 4nd8.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": "78aaaa5a7f04c71bd5265f31d2abf35e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 76.527,
    "b": 127.915,
    "c": 107.082,
    "alpha": 90.0,
    "beta": 108.9,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [101.308,2.000],
    "number_observations_unique": 124962,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 95.300
      },
      {
        "type": "Redundancy",
        "value": 2.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.110,2.000],
      "number_observations": 52041,
      "number_observations_unique": 18522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.733
        },
        {
          "type": "I/SigI",
          "value": 0.700
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.110],
      "number_observations": 46284,
      "number_observations_unique": 17173,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.240],
      "number_observations": 47363,
      "number_observations_unique": 16429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 44359,
      "number_observations_unique": 15321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.580],
      "number_observations": 39485,
      "number_observations_unique": 13914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 3.500
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.830],
      "number_observations": 36124,
      "number_observations_unique": 12526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 7.500
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.160],
      "number_observations": 32812,
      "number_observations_unique": 11111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 11.900
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.470,3.650],
      "number_observations": 25252,
      "number_observations_unique": 9069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 15.400
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [6.320,4.470],
      "number_observations": 21622,
      "number_observations_unique": 7093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 16.900
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [39.274,6.320],
      "number_observations": 11190,
      "number_observations_unique": 3804,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 15.400
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    }
  ]

}
  

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


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