Data quality metrics extracted from 4iky.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": "cdce4c9379a4cf6fe01b7cccca925959",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 52.637,
    "b": 93.536,
    "c": 57.507,
    "alpha": 90.00,
    "beta": 112.38,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations_unique": 27920,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 92.800
      },
      {
        "type": "Redundancy",
        "value": 2.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations_unique": 1243,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "Completeness",
          "value": 85.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 1311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "Completeness",
          "value": 87.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "Completeness",
          "value": 88.900
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 1335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 1304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 88.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 1376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 1369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 2.300
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 1383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.490],
      "number_observations_unique": 1373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations_unique": 1415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.650],
      "number_observations_unique": 1435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 1409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 1435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations_unique": 1452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.140],
      "number_observations_unique": 1456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.330],
      "number_observations_unique": 1483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations_unique": 1472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 87.200
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.520],
      "number_observations_unique": 1298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 85.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.700],
      "number_observations_unique": 1510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    }
  ]

}
  

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


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