Data quality metrics extracted from 4s0u.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": "8eaa5384e6c6273d7538948bb90bb73a",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 82.3,
    "b": 80.0,
    "c": 73.2,
    "alpha": 90.0,
    "beta": 106.5,
    "gamma": 90.0
  },
  "wavelengths": [1.54170],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [18.7,2.400],
    "number_observations_unique": 18069,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 18.170
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 10.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.500,2.400],
      "number_observations": 18978,
      "number_observations_unique": 1989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.562
        },
        {
          "type": "I/SigI",
          "value": 3.940
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.500],
      "number_observations": 18912,
      "number_observations_unique": 1764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "I/SigI",
          "value": 5.430
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.600],
      "number_observations": 16526,
      "number_observations_unique": 1528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.335
        },
        {
          "type": "I/SigI",
          "value": 6.950
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.700],
      "number_observations": 14218,
      "number_observations_unique": 1317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 7.910
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.800],
      "number_observations": 12578,
      "number_observations_unique": 1157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "I/SigI",
          "value": 9.850
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.900],
      "number_observations": 10600,
      "number_observations_unique": 982,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 11.400
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.000],
      "number_observations": 25109,
      "number_observations_unique": 2317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 15.520
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.300],
      "number_observations": 12331,
      "number_observations_unique": 1141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 19.330
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 20506,
      "number_observations_unique": 1910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 27.310
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 19790,
      "number_observations_unique": 1928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 37.800
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 8944,
      "number_observations_unique": 869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 39.240
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 9472,
      "number_observations_unique": 940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 41.440
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [18.7,10.000],
      "number_observations": 2125,
      "number_observations_unique": 227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 49.110
        },
        {
          "type": "Completeness",
          "value": 83.500
        }
      ]
    }
  ]

}
  

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


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