Data quality metrics extracted from 4rdu.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": "f1ce8499c0d796d8c6c89bb23d364d2a",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 34.182,
    "b": 42.913,
    "c": 56.104,
    "alpha": 84.13,
    "beta": 77.33,
    "gamma": 67.13
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.303,1.85],
    "number_observations_unique": 23348,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 95.500
      },
      {
        "type": "Redundancy",
        "value": 1.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 3315,
      "number_observations_unique": 1723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 3173,
      "number_observations_unique": 1655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 3145,
      "number_observations_unique": 1635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
      "number_observations": 3048,
      "number_observations_unique": 1590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
      "number_observations": 2954,
      "number_observations_unique": 1533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.140],
      "number_observations": 2825,
      "number_observations_unique": 1468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.210],
      "number_observations": 2789,
      "number_observations_unique": 1452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.290],
      "number_observations": 2722,
      "number_observations_unique": 1422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 8.7
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.390],
      "number_observations": 2530,
      "number_observations_unique": 1305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 2460,
      "number_observations_unique": 1280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.620],
      "number_observations": 2296,
      "number_observations_unique": 1195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.760],
      "number_observations": 2256,
      "number_observations_unique": 1172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 11.1
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.930],
      "number_observations": 2123,
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 14.2
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.130],
      "number_observations": 1912,
      "number_observations_unique": 997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.380],
      "number_observations": 1806,
      "number_observations_unique": 934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.700],
      "number_observations": 1624,
      "number_observations_unique": 843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.140],
      "number_observations": 1477,
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 13.3
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [5.850,4.780],
      "number_observations": 1189,
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 13.3
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [8.270,5.850],
      "number_observations": 938,
      "number_observations_unique": 486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [22.303,8.270],
      "number_observations": 322,
      "number_observations_unique": 180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 14.4
        },
        {
          "type": "Completeness",
          "value": 66.100
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    }
  ]

}
  

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


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