Data quality metrics extracted from 5kce.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": "1e6790dd9a765c581311a4bc5c98ed30",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 52.577,
    "b": 75.326,
    "c": 57.996,
    "alpha": 90.00,
    "beta": 110.82,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.159,1.850],
    "number_observations": 227235,
    "number_observations_unique": 35083,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 5.800
      },
      {
        "type": "Completeness",
        "value": 96.700
      },
      {
        "type": "Redundancy",
        "value": 6.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.850],
      "number_observations_unique": 1758,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.810
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "number_observations_unique": 1746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.795
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 6.200
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.920],
      "number_observations_unique": 1782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.663
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.950],
      "number_observations_unique": 1772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.583
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.990],
      "number_observations_unique": 1784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.501
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.040],
      "number_observations_unique": 1770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.080],
      "number_observations_unique": 1784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 1719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.190],
      "number_observations_unique": 1756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.260],
      "number_observations_unique": 1807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.330],
      "number_observations_unique": 1779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.410],
      "number_observations_unique": 1797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.510],
      "number_observations_unique": 1788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations_unique": 1781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.760],
      "number_observations_unique": 1723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.940],
      "number_observations_unique": 1769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.160],
      "number_observations_unique": 1754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.480],
      "number_observations_unique": 1626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 89.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [5.020,3.990],
      "number_observations_unique": 1623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.020],
      "number_observations_unique": 1765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 93.900
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    }
  ]

}
  

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


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