Data quality metrics extracted from 4n54.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": "091772d28f059093eb1991a86ee4ed11",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 85.25,
    "b": 99.83,
    "c": 192.51,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97959],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [96.255,2.050],
    "number_observations_unique": 100263,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.140
      },
      {
        "type": "I/SigI",
        "value": 7.0
      },
      {
        "type": "Completeness",
        "value": 96.9
      },
      {
        "type": "Redundancy",
        "value": 6.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.160,2.050],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.777
        },
        {
          "type": "I/SigI",
          "value": 0.9
        },
        {
          "type": "Completeness",
          "value": 95.1
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 95.3
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.290],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 95.6
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 96.0
        },
        {
          "type": "Redundancy",
          "value": 6.1
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.650],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [3.240,2.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 5.9
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.240],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 6.0
        }
      ]
    },
    {
      "resolution_limits": [4.580,3.740],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    },
    {
      "resolution_limits": [6.480,4.580],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 6.8
        }
      ]
    },
    {
      "resolution_limits": [45.606,6.480],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 8.4
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 6.8
        }
      ]
    }
  ]

}
  

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


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