Data quality metrics extracted from 4nrw.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": "8b4ed0dacd8169fb8f68ea0bbd60a8cd",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 39.401,
    "b": 121.682,
    "c": 79.993,
    "alpha": 90.00,
    "beta": 95.68,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [15.0,2.845],
    "number_observations_unique": 17340,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.185
      },
      {
        "type": "I/SigI",
        "value": 4.6
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 3.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.950,2.845],
      "number_observations_unique": 1696,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.523
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.950],
      "number_observations_unique": 1724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "Completeness",
          "value": 98.2
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.070],
      "number_observations_unique": 1725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.210],
      "number_observations_unique": 1741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.370],
      "number_observations_unique": 1753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.580],
      "number_observations_unique": 1714,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [4.230,3.850],
      "number_observations_unique": 1734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [4.830,4.230],
      "number_observations_unique": 1742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [6.020,4.830],
      "number_observations_unique": 1734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [15.000,6.020],
      "number_observations_unique": 1777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    }
  ]

}
  

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


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