Data quality metrics extracted from 4di4.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": "8c6b7f86d5ee91c480d72fe7c4f3870c",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 172.879,
    "b": 172.879,
    "c": 150.718,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97899],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.714],
    "number_observations_unique": 23479,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 9.400
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.770,2.714],
      "number_observations_unique": 1150,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.948
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.800
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.770],
      "number_observations_unique": 1158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.911
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.600
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.820],
      "number_observations_unique": 1185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.868
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.870],
      "number_observations_unique": 1142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.715
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.400
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.930],
      "number_observations_unique": 1174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.578
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.100
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.990],
      "number_observations_unique": 1153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.400
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.060],
      "number_observations_unique": 1176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.500
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.140],
      "number_observations_unique": 1163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.400
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.220],
      "number_observations_unique": 1159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.500
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.320],
      "number_observations_unique": 1169,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.400
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.430],
      "number_observations_unique": 1170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.400
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.550],
      "number_observations_unique": 1170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.400
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.690],
      "number_observations_unique": 1183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.400
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.860],
      "number_observations_unique": 1157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.300
        }
      ]
    },
    {
      "resolution_limits": [4.320,4.060],
      "number_observations_unique": 1177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.300
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.320],
      "number_observations_unique": 1176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.300
        }
      ]
    },
    {
      "resolution_limits": [5.120,4.650],
      "number_observations_unique": 1188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.100
        }
      ]
    },
    {
      "resolution_limits": [5.860,5.120],
      "number_observations_unique": 1183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.100
        }
      ]
    },
    {
      "resolution_limits": [7.380,5.860],
      "number_observations_unique": 1200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.380],
      "number_observations_unique": 1246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 14.200
        }
      ]
    }
  ]

}
  

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


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