Data quality metrics extracted from 4wq1.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": "ba22bb8bf3d67507ebcb5d01d0bc1a80",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 209.9,
    "b": 448.7,
    "c": 618.5,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [300,3.100],
    "number_observations": 83223436,
    "number_observations_unique": 1043636,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.405
      },
      {
        "type": "R(meas)",
        "value": 0.407
      },
      {
        "type": "I/SigI",
        "value": 16.080
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 79.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.200,3.100],
      "number_observations": 3106599,
      "number_observations_unique": 94258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.859
        },
        {
          "type": "R(meas)",
          "value": 3.919
        },
        {
          "type": "I/SigI",
          "value": 1.320
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations": 4974279,
      "number_observations_unique": 83214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.296
        },
        {
          "type": "R(meas)",
          "value": 3.324
        },
        {
          "type": "I/SigI",
          "value": 2.170
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations": 5358753,
      "number_observations_unique": 73740,
      "quality_factors": [
        {
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          "value": 2.763
        },
        {
          "type": "R(meas)",
          "value": 2.782
        },
        {
          "type": "I/SigI",
          "value": 2.970
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.400],
      "number_observations": 4801875,
      "number_observations_unique": 65519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.274
        },
        {
          "type": "R(meas)",
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        },
        {
          "type": "I/SigI",
          "value": 3.630
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 20074170,
      "number_observations_unique": 238425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.292
        },
        {
          "type": "R(meas)",
          "value": 1.299
        },
        {
          "type": "I/SigI",
          "value": 6.670
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 21278850,
      "number_observations_unique": 236911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.535
        },
        {
          "type": "R(meas)",
          "value": 0.538
        },
        {
          "type": "I/SigI",
          "value": 16.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,5.000],
      "number_observations": 20745810,
      "number_observations_unique": 219334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 37.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [15.000,10.000],
      "number_observations": 2062171,
      "number_observations_unique": 22554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 71.670
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,15.000],
      "number_observations": 817497,
      "number_observations_unique": 9483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 82.810
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [70.000,50.000],
      "number_observations": 3279,
      "number_observations_unique": 168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 47.740
        },
        {
          "type": "Completeness",
          "value": 85.700
        }
      ]
    },
    {
      "resolution_limits": [100.000,70.000],
      "number_observations": 109,
      "number_observations_unique": 18,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 33.270
        },
        {
          "type": "Completeness",
          "value": 24.300
        }
      ]
    },
    {
      "resolution_limits": [300,100.000],
      "number_observations": 44,
      "number_observations_unique": 12,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 23.500
        },
        {
          "type": "Completeness",
          "value": 26.100
        }
      ]
    }
  ]

}
  

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


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