Data quality metrics extracted from 4ncl.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": "aff03f7776c2b9d99c3527d2cf535508",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 66.90,
    "b": 72.96,
    "c": 199.23,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.82658],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.865,2.120],
    "number_observations_unique": 56555,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 17.790
      },
      {
        "type": "Completeness",
        "value": 99.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.210,2.120],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "I/SigI",
          "value": 2.970
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.210],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "I/SigI",
          "value": 3.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.320],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "I/SigI",
          "value": 5.660
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.340,2.520],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 13.800
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.340],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 31.010
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.740],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 38.800
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.570,4.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 43.510
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.570],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 54.030
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [17.000,14.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 76.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,17.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 68.700
        },
        {
          "type": "Completeness",
          "value": 91.600
        }
      ]
    },
    {
      "resolution_limits": [47.865,50.000],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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