Data quality metrics extracted from 3ubn.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": "a643ddab41957ade46f69099e96a4e57",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 67.00,
    "b": 116.71,
    "c": 119.66,
    "alpha": 60.61,
    "beta": 77.05,
    "gamma": 80.38
  },
  "wavelengths": [1.03320],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.500],
    "number_observations_unique": 99231,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 94.600
      },
      {
        "type": "Redundancy",
        "value": 2.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.500],
      "number_observations_unique": 7960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "Completeness",
          "value": 75.700
        },
        {
          "type": "Redundancy",
          "value": 1.700
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.590],
      "number_observations_unique": 9326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "Completeness",
          "value": 88.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.690],
      "number_observations_unique": 9889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.820],
      "number_observations_unique": 10024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.960],
      "number_observations_unique": 10183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.150],
      "number_observations_unique": 10257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations_unique": 10375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.730],
      "number_observations_unique": 10372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.270],
      "number_observations_unique": 10406,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.380],
      "number_observations_unique": 10439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        }
      ]
    }
  ]

}
  

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


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