Data quality metrics extracted from 3pq3.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": "4bf21a4c00bdaa20694276d2bcca16ad",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 93.507,
    "b": 133.031,
    "c": 122.646,
    "alpha": 90.00,
    "beta": 109.39,
    "gamma": 90.00
  },
  "wavelengths": [0.97934],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.228,1.794],
    "number_observations_unique": 243581,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.159
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 93.100
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.800],
      "number_observations": 108143,
      "number_observations_unique": 34062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.419
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 89.400
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.900],
      "number_observations": 108892,
      "number_observations_unique": 32920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 91.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.010],
      "number_observations": 105396,
      "number_observations_unique": 31283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.150],
      "number_observations": 101042,
      "number_observations_unique": 29500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.320],
      "number_observations": 96101,
      "number_observations_unique": 27147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 93.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.550],
      "number_observations": 90885,
      "number_observations_unique": 24786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.290,2.850],
      "number_observations": 84792,
      "number_observations_unique": 22143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.290],
      "number_observations": 75690,
      "number_observations_unique": 19027,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [5.690,4.020],
      "number_observations": 60128,
      "number_observations_unique": 14685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [35.228,5.690],
      "number_observations": 32835,
      "number_observations_unique": 8028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    }
  ]

}
  

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


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