Data quality metrics extracted from 6e3e.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": "dd9720225d7b053c9fe2a3b9fc1b8de7",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 99.661,
    "b": 99.661,
    "c": 125.280,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.470],
    "number_observations": 237220,
    "number_observations_unique": 25214,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 16.900
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 9.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.510,2.470],
      "number_observations_unique": 1239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.959
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.510],
      "number_observations_unique": 1278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.829
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.560],
      "number_observations_unique": 1241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.710
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.610],
      "number_observations_unique": 1254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.562
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.660],
      "number_observations_unique": 1247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.720],
      "number_observations_unique": 1249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.780],
      "number_observations_unique": 1269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 1268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.930],
      "number_observations_unique": 1256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.600
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.010],
      "number_observations_unique": 1252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.110],
      "number_observations_unique": 1260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.220],
      "number_observations_unique": 1249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.350],
      "number_observations_unique": 1267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.500
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.500],
      "number_observations_unique": 1267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [3.920,3.690],
      "number_observations_unique": 1258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [4.220,3.920],
      "number_observations_unique": 1277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.300
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.220],
      "number_observations_unique": 1260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.200
        }
      ]
    },
    {
      "resolution_limits": [5.320,4.650],
      "number_observations_unique": 1275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [6.700,5.320],
      "number_observations_unique": 1273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 8.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.700],
      "number_observations_unique": 1275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 8.800
        }
      ]
    }
  ]

}
  

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


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