Data quality metrics extracted from 2pq8.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": "aa2fe284f30f805611c80050642eb7de",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 46.060,
    "b": 64.172,
    "c": 93.383,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.450],
    "number_observations_unique": 49643,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 16.400
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 6.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.50,1.45],
      "number_observations_unique": 4749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.594
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [1.56,1.50],
      "number_observations_unique": 4892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "Redundancy",
          "value": 5.80
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.56],
      "number_observations_unique": 4927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.63],
      "number_observations_unique": 4940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.72],
      "number_observations_unique": 4946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.83],
      "number_observations_unique": 4935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    },
    {
      "resolution_limits": [2.17,1.97],
      "number_observations_unique": 4976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Redundancy",
          "value": 6.90
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.17],
      "number_observations_unique": 5016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.48],
      "number_observations_unique": 5041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.12],
      "number_observations_unique": 5221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Redundancy",
          "value": 6.60
        }
      ]
    }
  ]

}
  

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


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