Data quality metrics extracted from 4pfq.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": "b2dea71fd8519a7ece48282ea6cc24e3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.210,
    "b": 123.587,
    "c": 123.285,
    "alpha": 90.00,
    "beta": 90.45,
    "gamma": 90.00
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations": 408245,
    "number_observations_unique": 86164,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.117
      },
      {
        "type": "I/SigI",
        "value": 12.600
      },
      {
        "type": "Completeness",
        "value": 95.900
      },
      {
        "type": "Redundancy",
        "value": 4.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations_unique": 4154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.644
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 4160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.556
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 4179,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 4164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 4187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 4199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 4189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 4159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.490],
      "number_observations_unique": 4281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations_unique": 4198,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.650],
      "number_observations_unique": 4278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 4340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 4347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations_unique": 4394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.140],
      "number_observations_unique": 4430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.330],
      "number_observations_unique": 4468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations_unique": 4525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations_unique": 4438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.520],
      "number_observations_unique": 4542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.700],
      "number_observations_unique": 4532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    }
  ]

}
  

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


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