Data quality metrics extracted from 4dat.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": "f44a42e7b82ab7fcb13dc661f3570e82",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 82.22,
    "b": 112.36,
    "c": 62.73,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.04000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.584,1.400],
    "number_observations_unique": 56629,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 26.79
      },
      {
        "type": "Completeness",
        "value": 98.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.600,1.400],
      "number_observations": 63369,
      "number_observations_unique": 18214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 7.050
        },
        {
          "type": "Completeness",
          "value": 97.3
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.600],
      "number_observations": 48665,
      "number_observations_unique": 11355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 15.520
        },
        {
          "type": "Completeness",
          "value": 99.7
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.800],
      "number_observations": 31529,
      "number_observations_unique": 7260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 25.480
        },
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.000],
      "number_observations": 42741,
      "number_observations_unique": 9585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 42.320
        },
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.500],
      "number_observations": 19146,
      "number_observations_unique": 4278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 54.760
        },
        {
          "type": "Completeness",
          "value": 99.3
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.000],
      "number_observations": 9468,
      "number_observations_unique": 2176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 62.540
        },
        {
          "type": "Completeness",
          "value": 99.0
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 5055,
      "number_observations_unique": 1222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 65.560
        },
        {
          "type": "Completeness",
          "value": 98.1
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 5451,
      "number_observations_unique": 1230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 68.850
        },
        {
          "type": "Completeness",
          "value": 97.9
        }
      ]
    },
    {
      "resolution_limits": [10.000,5.000],
      "number_observations": 4667,
      "number_observations_unique": 1141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 65.570
        },
        {
          "type": "Completeness",
          "value": 96.0
        }
      ]
    },
    {
      "resolution_limits": [15.000,10.000],
      "number_observations": 490,
      "number_observations_unique": 117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 70.250
        },
        {
          "type": "Completeness",
          "value": 90.7
        }
      ]
    },
    {
      "resolution_limits": [20.000,15.000],
      "number_observations": 136,
      "number_observations_unique": 31,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 72.620
        },
        {
          "type": "Completeness",
          "value": 86.1
        }
      ]
    },
    {
      "resolution_limits": [45.50,20.000],
      "number_observations": 66,
      "number_observations_unique": 20,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 62.790
        },
        {
          "type": "Completeness",
          "value": 69.0
        }
      ]
    }
  ]

}
  

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


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