Data quality metrics extracted from 4gkj.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": "8d93d9514bf762e8ef7635778c8b6abf",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 400.55,
    "b": 400.55,
    "c": 176.19,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [283,3.000],
    "number_observations_unique": 276947,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 62.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.040,2.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 9.636
        },
        {
          "type": "I/SigI",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.040],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.421
        },
        {
          "type": "I/SigI",
          "value": 0.630
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.210],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.185
        },
        {
          "type": "I/SigI",
          "value": 1.250
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.675
        },
        {
          "type": "I/SigI",
          "value": 2.230
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.630],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "I/SigI",
          "value": 3.830
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.300,3.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "I/SigI",
          "value": 5.770
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.810,4.300],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 7.860
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [5.550,4.810],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 9.550
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [6.800,5.550],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 10.730
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [9.620,6.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 12.110
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [283,9.620],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 13.260
        },
        {
          "type": "Completeness",
          "value": 77.900
        }
      ]
    }
  ]

}
  

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


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