Data quality metrics extracted from 4kjy.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": "a1a8b21cf957089e4503790c1975b43d",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 71.34,
    "b": 71.34,
    "c": 399.18,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.90],
    "number_observations_unique": 36706,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 21.4
      },
      {
        "type": "Completeness",
        "value": 83.1
      },
      {
        "type": "Redundancy",
        "value": 8.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.93,1.90],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 30.3
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.93],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 39.4
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.97],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 45.2
        }
      ]
    },
    {
      "resolution_limits": [2.05,2.01],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 51.8
        }
      ]
    },
    {
      "resolution_limits": [2.09,2.05],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 60.7
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.09],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 64.7
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.14],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 75.3
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.19],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 90
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.25],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.8
        }
      ]
    },
    {
      "resolution_limits": [2.39,2.32],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.39],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.48],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.58],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [2.84,2.70],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.84],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.02],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [3.58,3.25],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [4.09,3.58],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100
        }
      ]
    },
    {
      "resolution_limits": [5.16,4.09],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.2
        }
      ]
    },
    {
      "resolution_limits": [50.0,5.16],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.3
        }
      ]
    }
  ]

}
  

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


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