Data quality metrics extracted from 8wtr.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": "2123786a5ee7680a595bf1822474f07e",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 87.330,
    "b": 60.016,
    "c": 85.558,
    "alpha": 90.00,
    "beta": 116.66,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.230,2.000],
    "number_observations": 95599,
    "number_observations_unique": 26854,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "R(meas)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 7.500
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 3.530
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.070,2.000],
      "number_observations": 9237,
      "number_observations_unique": 2653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.480
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.070],
      "number_observations": 9297,
      "number_observations_unique": 2658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.150],
      "number_observations": 9400,
      "number_observations_unique": 2670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.520
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.250],
      "number_observations": 9539,
      "number_observations_unique": 2698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 5.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.530
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.370],
      "number_observations": 9583,
      "number_observations_unique": 2694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 5.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.560
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.520],
      "number_observations": 9427,
      "number_observations_unique": 2642,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 6.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.560
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.710],
      "number_observations": 9711,
      "number_observations_unique": 2700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 7.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.590
        }
      ]
    },
    {
      "resolution_limits": [3.420,2.990],
      "number_observations": 9696,
      "number_observations_unique": 2694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 9.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.580
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.420],
      "number_observations": 9842,
      "number_observations_unique": 2709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 13.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.550
        }
      ]
    },
    {
      "resolution_limits": [38.230,4.310],
      "number_observations": 9867,
      "number_observations_unique": 2736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 15.700
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.470
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 38.230 38.230 2.150
High resolution limit [Å] 2.000 4.310 2.070
R(merge) 0.0740 0.0370 0.1890
R(meas) 0.0740 - -
Completeness [%] 99.9 99.2 100.0
Multiplicity 3.5 3.5 3.5


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
38.230-4.310 0.0370 99.2 3.5
4.310-3.420 0.0460 99.9 3.6
3.420-2.990 0.0670 100.0 3.6
2.990-2.710 0.0880 99.9 3.6
2.710-2.520 0.1080 100.0 3.6
2.520-2.370 0.1260 100.0 3.6
2.370-2.250 0.1370 100.0 3.5
2.250-2.150 0.1650 99.9 3.5
2.150-2.070 0.1890 100.0 3.5
2.070-2.000 0.2350 99.7 3.5