Data quality metrics extracted from 4ngf.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": "65e5bee485d0d2fdca7e539e6b5f4c0a",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 99.245,
    "b": 104.191,
    "c": 368.640,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.100],
    "number_observations_unique": 32098,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.120
      },
      {
        "type": "I/SigI",
        "value": 7.4
      },
      {
        "type": "Completeness",
        "value": 91.6
      },
      {
        "type": "Redundancy",
        "value": 13.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.210,3.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.650
        },
        {
          "type": "Completeness",
          "value": 87.8
        },
        {
          "type": "Redundancy",
          "value": 13.4
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.210],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.507
        },
        {
          "type": "Completeness",
          "value": 87.1
        },
        {
          "type": "Redundancy",
          "value": 13.4
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.340],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "Completeness",
          "value": 87.0
        },
        {
          "type": "Redundancy",
          "value": 13.4
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.490],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "Completeness",
          "value": 87.8
        },
        {
          "type": "Redundancy",
          "value": 13.3
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.680],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 87.1
        },
        {
          "type": "Redundancy",
          "value": 13.3
        }
      ]
    },
    {
      "resolution_limits": [4.210,3.910],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 87.6
        },
        {
          "type": "Redundancy",
          "value": 13.1
        }
      ]
    },
    {
      "resolution_limits": [4.630,4.210],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 92.2
        },
        {
          "type": "Redundancy",
          "value": 12.6
        }
      ]
    },
    {
      "resolution_limits": [5.300,4.630],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 12.1
        }
      ]
    },
    {
      "resolution_limits": [6.670,5.300],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 13.1
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.670],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 13.5
        }
      ]
    }
  ]

}
  

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


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