Data quality metrics extracted from 3pqu.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": "a3174d5210d4c1a02e3b2f06a4c716ae",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 90.67,
    "b": 74.47,
    "c": 106.40,
    "alpha": 90.0,
    "beta": 105.7,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.820],
    "number_observations_unique": 79607,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 8.000
      },
      {
        "type": "Completeness",
        "value": 63.400
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.890,1.820],
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.625
        },
        {
          "type": "Completeness",
          "value": 1.800
        },
        {
          "type": "Redundancy",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.890],
      "number_observations_unique": 1070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "Completeness",
          "value": 8.800
        },
        {
          "type": "Redundancy",
          "value": 1.300
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.960],
      "number_observations_unique": 3157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "Completeness",
          "value": 26.100
        },
        {
          "type": "Redundancy",
          "value": 1.600
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.050],
      "number_observations_unique": 5677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "Completeness",
          "value": 46.700
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.160],
      "number_observations_unique": 8467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "Completeness",
          "value": 69.800
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.290],
      "number_observations_unique": 10585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 86.800
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.470],
      "number_observations_unique": 11448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.720],
      "number_observations_unique": 12012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.920,3.110],
      "number_observations_unique": 12269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.920],
      "number_observations_unique": 12415,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    }
  ]

}
  

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


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