Data quality metrics extracted from 3wqa.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": "988bd7c67f2dac5f86bea9835b255493",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 86.110,
    "b": 43.680,
    "c": 95.564,
    "alpha": 90.00,
    "beta": 111.97,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [88.56,2.40],
    "number_observations_unique": 26029,
    "quality_factors": [
      {
        "type": "Completeness",
        "value": 98.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.400],
      "number_observations": 13461,
      "number_observations_unique": 4049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.641
        },
        {
          "type": "R(meas)",
          "value": 0.765
        },
        {
          "type": "I/SigI",
          "value": 1.830
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.540],
      "number_observations": 13427,
      "number_observations_unique": 3928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "R(meas)",
          "value": 0.500
        },
        {
          "type": "I/SigI",
          "value": 2.810
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.720],
      "number_observations": 12328,
      "number_observations_unique": 3676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "R(meas)",
          "value": 0.359
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.930],
      "number_observations": 10796,
      "number_observations_unique": 3379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "I/SigI",
          "value": 6.310
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.210],
      "number_observations": 10788,
      "number_observations_unique": 3088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 9.970
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.590],
      "number_observations": 9001,
      "number_observations_unique": 2702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 12.580
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [5.050,4.140],
      "number_observations": 7270,
      "number_observations_unique": 2319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 14.840
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [7.080,5.050],
      "number_observations": 6095,
      "number_observations_unique": 1813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 14.890
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [88.56,7.080],
      "number_observations": 3249,
      "number_observations_unique": 1075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 18.530
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    }
  ]

}
  

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


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