Data quality metrics extracted from 4nzq.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": "3de4cbd4cb6d5a9f542533725379ee42",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 88.754,
    "b": 171.739,
    "c": 141.252,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,2.8],
    "number_observations_unique": 26373,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.098
      },
      {
        "type": "I/SigI",
        "value": 13.8
      },
      {
        "type": "Completeness",
        "value": 98.5
      },
      {
        "type": "Redundancy",
        "value": 5.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.85,2.8],
      "number_observations_unique": 1289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.479
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.85],
      "number_observations_unique": 1280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 97.5
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.90],
      "number_observations_unique": 1264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 96.2
        },
        {
          "type": "Redundancy",
          "value": 4.0
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.96],
      "number_observations_unique": 1296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 4.2
        }
      ]
    },
    {
      "resolution_limits": [3.08,3.02],
      "number_observations_unique": 1257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 3.6
        },
        {
          "type": "Completeness",
          "value": 96.8
        },
        {
          "type": "Redundancy",
          "value": 4.3
        }
      ]
    },
    {
      "resolution_limits": [3.15,3.08],
      "number_observations_unique": 1289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 96.7
        },
        {
          "type": "Redundancy",
          "value": 4.6
        }
      ]
    }
  ]

}
  

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


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