Data quality metrics extracted from 3r4r.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": "de5d8ed8422a660ce491d1225dd8bdcd",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.983,
    "b": 84.801,
    "c": 113.599,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97954,0.97936],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.492,2.38],
    "number_observations_unique": 28498,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 13.970
      },
      {
        "type": "Completeness",
        "value": 97.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.460,2.380],
      "number_observations": 9128,
      "number_observations_unique": 2609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.884
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.460],
      "number_observations": 9866,
      "number_observations_unique": 2817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.666
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.560],
      "number_observations": 10233,
      "number_observations_unique": 2905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.490
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.680],
      "number_observations": 9923,
      "number_observations_unique": 2785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.348
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.820],
      "number_observations": 10261,
      "number_observations_unique": 2865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.000],
      "number_observations": 9983,
      "number_observations_unique": 2826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 9.3
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.230],
      "number_observations": 9888,
      "number_observations_unique": 2826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 15.7
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.550],
      "number_observations": 9704,
      "number_observations_unique": 2841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 23.6
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.060],
      "number_observations": 9573,
      "number_observations_unique": 2832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 33.8
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [36.492,5.100],
      "number_observations": 10315,
      "number_observations_unique": 3068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 38.0
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    }
  ]

}
  

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


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