Data quality metrics extracted from 3ujr.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": "c7f1d16aca87e100606df9eff857a72c",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 110.557,
    "b": 119.819,
    "c": 68.140,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.400],
    "number_observations_unique": 150755,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 7.700
      },
      {
        "type": "Completeness",
        "value": 84.600
      },
      {
        "type": "Redundancy",
        "value": 5.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.450,1.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.791
        },
        {
          "type": "Completeness",
          "value": 51.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.450],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.688
        },
        {
          "type": "Completeness",
          "value": 62.800
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.510],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.593
        },
        {
          "type": "Completeness",
          "value": 71.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.580],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "Completeness",
          "value": 79.600
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.660],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.760],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.090],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.390],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.020],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    }
  ]

}
  

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


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