Data quality metrics extracted from 3nkc.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": "c3dcd4b647b0fc3722a76a0420833a4d",
  "space_group_name": "P 4",
  "unit_cell": {
    "a": 92.892,
    "b": 92.892,
    "c": 79.476,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [92.892,3.100],
    "number_observations_unique": 10963,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.115
      },
      {
        "type": "I/SigI",
        "value": 10.600
      },
      {
        "type": "Completeness",
        "value": 88.000
      },
      {
        "type": "Redundancy",
        "value": 3.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.270,3.100],
      "number_observations": 4840,
      "number_observations_unique": 1621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.679
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.270],
      "number_observations": 4546,
      "number_observations_unique": 1538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.470],
      "number_observations": 4286,
      "number_observations_unique": 1450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.710],
      "number_observations": 3853,
      "number_observations_unique": 1313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 88.200
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.000],
      "number_observations": 3674,
      "number_observations_unique": 1228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.380],
      "number_observations": 3245,
      "number_observations_unique": 1098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 87.900
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [5.660,4.900],
      "number_observations": 2726,
      "number_observations_unique": 955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 86.700
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [6.930,5.660],
      "number_observations": 2389,
      "number_observations_unique": 810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 12.0
        },
        {
          "type": "Completeness",
          "value": 86.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [9.800,6.930],
      "number_observations": 1921,
      "number_observations_unique": 638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 17.7
        },
        {
          "type": "Completeness",
          "value": 85.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [21.678,9.800],
      "number_observations": 934,
      "number_observations_unique": 312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 14.8
        },
        {
          "type": "Completeness",
          "value": 75.100
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    }
  ]

}
  

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


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