Data quality metrics extracted from 3kyj.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": "4228cfda53b6df3bd16f27bb685c25c4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 43.718,
    "b": 62.011,
    "c": 48.911,
    "alpha": 90.00,
    "beta": 101.26,
    "gamma": 90.00
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.200],
    "number_observations_unique": 68797,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 13.300
      },
      {
        "type": "Completeness",
        "value": 85.800
      },
      {
        "type": "Redundancy",
        "value": 5.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.24,1.20],
      "number_observations_unique": 2891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.483
        },
        {
          "type": "Completeness",
          "value": 36.20
        },
        {
          "type": "Redundancy",
          "value": 2.10
        }
      ]
    },
    {
      "resolution_limits": [1.29,1.24],
      "number_observations_unique": 4398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "Completeness",
          "value": 55.00
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [1.35,1.29],
      "number_observations_unique": 5857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "Completeness",
          "value": 73.70
        },
        {
          "type": "Redundancy",
          "value": 2.60
        }
      ]
    },
    {
      "resolution_limits": [1.42,1.35],
      "number_observations_unique": 7530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 94.40
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [1.51,1.42],
      "number_observations_unique": 7970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.51],
      "number_observations_unique": 7962,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.63],
      "number_observations_unique": 7967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.05,1.79],
      "number_observations_unique": 8046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.05],
      "number_observations_unique": 8031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,2.59],
      "number_observations_unique": 8145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    }
  ]

}
  

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


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