Data quality metrics extracted from 3ujs.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": "f5e7eabb8258ad7e7c32859570bd9a8d",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 114.453,
    "b": 119.816,
    "c": 68.213,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.420],
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 13.900
      },
      {
        "type": "Completeness",
        "value": 94.700
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.470,1.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.976
        },
        {
          "type": "Completeness",
          "value": 72.800
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [1.530,1.470],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.767
        },
        {
          "type": "Completeness",
          "value": 86.200
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.680],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [2.120,1.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.120],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.430],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.060],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    }
  ]

}
  

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


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