Data quality metrics extracted from 4e78.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": "6b17be6d2b4326d77f100ae59862f342",
  "space_group_name": "P 65",
  "unit_cell": {
    "a": 143.27,
    "b": 143.27,
    "c": 92.19,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.900],
    "number_observations_unique": 23671,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "I/SigI",
        "value": 22.040
      },
      {
        "type": "Completeness",
        "value": 98.5
      },
      {
        "type": "Redundancy",
        "value": 5.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.980,2.900],
      "number_observations": 10593,
      "number_observations_unique": 1738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.863
        },
        {
          "type": "I/SigI",
          "value": 2.810
        },
        {
          "type": "Completeness",
          "value": 97.7
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.980],
      "number_observations": 10261,
      "number_observations_unique": 1677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.733
        },
        {
          "type": "I/SigI",
          "value": 3.260
        },
        {
          "type": "Completeness",
          "value": 97.6
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.060],
      "number_observations": 10008,
      "number_observations_unique": 1637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "I/SigI",
          "value": 4.350
        },
        {
          "type": "Completeness",
          "value": 98.2
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.150],
      "number_observations": 9803,
      "number_observations_unique": 1616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "I/SigI",
          "value": 5.600
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.240],
      "number_observations": 9399,
      "number_observations_unique": 1558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "I/SigI",
          "value": 6.980
        },
        {
          "type": "Completeness",
          "value": 98.5
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.350],
      "number_observations": 8822,
      "number_observations_unique": 1477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 9.040
        },
        {
          "type": "Completeness",
          "value": 98.3
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.470],
      "number_observations": 8855,
      "number_observations_unique": 1475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 11.850
        },
        {
          "type": "Completeness",
          "value": 98.9
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.600],
      "number_observations": 8264,
      "number_observations_unique": 1386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 15.170
        },
        {
          "type": "Completeness",
          "value": 98.7
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.740],
      "number_observations": 8011,
      "number_observations_unique": 1349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 19.290
        },
        {
          "type": "Completeness",
          "value": 98.8
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.910],
      "number_observations": 7641,
      "number_observations_unique": 1302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 23.880
        },
        {
          "type": "Completeness",
          "value": 99.5
        }
      ]
    },
    {
      "resolution_limits": [4.320,4.100],
      "number_observations": 7220,
      "number_observations_unique": 1236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 30.360
        },
        {
          "type": "Completeness",
          "value": 99.4
        }
      ]
    },
    {
      "resolution_limits": [4.590,4.320],
      "number_observations": 6802,
      "number_observations_unique": 1166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 33.020
        },
        {
          "type": "Completeness",
          "value": 99.0
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.590],
      "number_observations": 6300,
      "number_observations_unique": 1081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 36.380
        },
        {
          "type": "Completeness",
          "value": 98.6
        }
      ]
    },
    {
      "resolution_limits": [5.290,4.900],
      "number_observations": 6022,
      "number_observations_unique": 1029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 38.560
        },
        {
          "type": "Completeness",
          "value": 99.1
        }
      ]
    },
    {
      "resolution_limits": [5.800,5.290],
      "number_observations": 5355,
      "number_observations_unique": 926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 35.910
        },
        {
          "type": "Completeness",
          "value": 98.5
        }
      ]
    },
    {
      "resolution_limits": [6.480,5.800],
      "number_observations": 4937,
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 37.880
        },
        {
          "type": "Completeness",
          "value": 98.7
        }
      ]
    },
    {
      "resolution_limits": [7.490,6.480],
      "number_observations": 4220,
      "number_observations_unique": 755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 49.500
        },
        {
          "type": "Completeness",
          "value": 99.3
        }
      ]
    },
    {
      "resolution_limits": [9.170,7.490],
      "number_observations": 3517,
      "number_observations_unique": 637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 75.180
        },
        {
          "type": "Completeness",
          "value": 98.5
        }
      ]
    },
    {
      "resolution_limits": [12.970,9.170],
      "number_observations": 2709,
      "number_observations_unique": 508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 94.210
        },
        {
          "type": "Completeness",
          "value": 98.8
        }
      ]
    },
    {
      "resolution_limits": [50,12.970],
      "number_observations": 1093,
      "number_observations_unique": 260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 82.790
        },
        {
          "type": "Completeness",
          "value": 90.9
        }
      ]
    }
  ]

}
  

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


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