Data quality metrics extracted from 3q4k.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": "8a38305248bae92eeca34964e50d6078",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 36.25,
    "b": 80.00,
    "c": 82.18,
    "alpha": 66.15,
    "beta": 74.94,
    "gamma": 82.03
  },
  "wavelengths": [0.97940],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.920,2.600],
    "number_observations_unique": 22982,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 8.700
      },
      {
        "type": "Completeness",
        "value": 91.900
      },
      {
        "type": "Redundancy",
        "value": 1.860
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.690,2.600],
      "number_observations": 2827,
      "number_observations_unique": 1513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 60.500
        },
        {
          "type": "Redundancy",
          "value": 1.830
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.690],
      "number_observations": 3859,
      "number_observations_unique": 2094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 83.400
        },
        {
          "type": "Redundancy",
          "value": 1.800
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.800],
      "number_observations": 4619,
      "number_observations_unique": 2390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.890
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.930],
      "number_observations": 4704,
      "number_observations_unique": 2439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 1.880
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.080],
      "number_observations": 4667,
      "number_observations_unique": 2432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 1.870
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.270],
      "number_observations": 4645,
      "number_observations_unique": 2422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 1.870
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.520],
      "number_observations": 4658,
      "number_observations_unique": 2420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 1.880
        }
      ]
    },
    {
      "resolution_limits": [4.430,3.880],
      "number_observations": 4724,
      "number_observations_unique": 2456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 11.8
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 1.870
        }
      ]
    },
    {
      "resolution_limits": [5.560,4.430],
      "number_observations": 4587,
      "number_observations_unique": 2419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 14.2
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 1.840
        }
      ]
    },
    {
      "resolution_limits": [19.920,5.560],
      "number_observations": 4573,
      "number_observations_unique": 2397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 16.6
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 1.840
        }
      ]
    }
  ]

}
  

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


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