Data quality metrics extracted from 3ubt.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": "a8fd060accbfe8392193f8a181fbb411",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 57.564,
    "b": 129.588,
    "c": 132.381,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [17,2.500],
    "number_observations_unique": 31721,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.122
      },
      {
        "type": "I/SigI",
        "value": 7.930
      },
      {
        "type": "Completeness",
        "value": 90.400
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.600,2.500],
      "number_observations": 9344,
      "number_observations_unique": 3805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.370
        },
        {
          "type": "I/SigI",
          "value": 3.410
        },
        {
          "type": "Completeness",
          "value": 70.400
        },
        {
          "type": "Redundancy",
          "value": 2.46
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.600],
      "number_observations": 10493,
      "number_observations_unique": 2983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "I/SigI",
          "value": 4.180
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 3.52
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations": 11924,
      "number_observations_unique": 3386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 4.980
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 3.52
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.810],
      "number_observations": 12489,
      "number_observations_unique": 3525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "I/SigI",
          "value": 5.980
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 3.54
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.960],
      "number_observations": 12714,
      "number_observations_unique": 3583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 6.890
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 3.55
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.150],
      "number_observations": 12140,
      "number_observations_unique": 3447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 8.340
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 3.52
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations": 12246,
      "number_observations_unique": 3486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 9.950
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 3.51
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.730],
      "number_observations": 12009,
      "number_observations_unique": 3481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 11.130
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 3.45
        }
      ]
    },
    {
      "resolution_limits": [5.340,4.260],
      "number_observations": 12008,
      "number_observations_unique": 3550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 11.740
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 3.38
        }
      ]
    },
    {
      "resolution_limits": [17.000,5.340],
      "number_observations": 12206,
      "number_observations_unique": 3826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 11.050
        },
        {
          "type": "Completeness",
          "value": 87.500
        },
        {
          "type": "Redundancy",
          "value": 3.19
        }
      ]
    }
  ]

}
  

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


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