Data quality metrics extracted from 2pqt.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": "311d9458ea43fe09cfbb5c409a0c5729",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 37.274,
    "b": 44.975,
    "c": 83.959,
    "alpha": 90.00,
    "beta": 99.17,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,1.780],
    "number_observations_unique": 26582,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 9.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.84,1.78],
      "number_observations_unique": 2595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [1.92,1.84],
      "number_observations_unique": 2645,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.92],
      "number_observations_unique": 2633,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.294
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.00],
      "number_observations_unique": 2658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.11],
      "number_observations_unique": 2646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.24],
      "number_observations_unique": 2644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [2.66,2.42],
      "number_observations_unique": 2682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [3.04,2.66],
      "number_observations_unique": 2656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [3.83,3.04],
      "number_observations_unique": 2672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    },
    {
      "resolution_limits": [30.00,3.83],
      "number_observations_unique": 2751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Redundancy",
          "value": 3.70
        }
      ]
    }
  ]

}
  

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


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