Data quality metrics extracted from 4tw0.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": "b16a8653cd82330a486d047397cb84f1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 103.990,
    "b": 99.636,
    "c": 125.853,
    "alpha": 90.00,
    "beta": 90.02,
    "gamma": 90.00
  },
  "wavelengths": [0.91998],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,3.6480],
    "number_observations_unique": 28909,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.141
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 2.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.710,3.650],
      "number_observations_unique": 1408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.707
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.710],
      "number_observations_unique": 1433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.763
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.780],
      "number_observations_unique": 1448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.651
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.850],
      "number_observations_unique": 1448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.518
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.930],
      "number_observations_unique": 1410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.544
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [4.110,4.020],
      "number_observations_unique": 1429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.416
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [4.210,4.110],
      "number_observations_unique": 1458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.330,4.210],
      "number_observations_unique": 1436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.330],
      "number_observations_unique": 1452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.450],
      "number_observations_unique": 1433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.600],
      "number_observations_unique": 1434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [4.950,4.760],
      "number_observations_unique": 1441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [5.180,4.950],
      "number_observations_unique": 1472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [5.450,5.180],
      "number_observations_unique": 1438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [5.790,5.450],
      "number_observations_unique": 1452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.790],
      "number_observations_unique": 1460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [6.860,6.240],
      "number_observations_unique": 1447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [7.850,6.860],
      "number_observations_unique": 1465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [9.880,7.850],
      "number_observations_unique": 1465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,9.880],
      "number_observations_unique": 1480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    }
  ]

}
  

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


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