Data quality metrics extracted from 3pfd.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": "f11fd3ab9423baf014bcfefa23276060",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 74.43,
    "b": 114.55,
    "c": 92.77,
    "alpha": 90.00,
    "beta": 92.13,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.100],
    "number_observations_unique": 89991,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.132
      },
      {
        "type": "I/SigI",
        "value": 11.740
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 7.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.150,2.100],
      "number_observations": 37668,
      "number_observations_unique": 6704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.531
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 91.200
        },
        {
          "type": "Redundancy",
          "value": 6.2
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.150],
      "number_observations": 45792,
      "number_observations_unique": 6488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.210],
      "number_observations": 45188,
      "number_observations_unique": 6336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.280],
      "number_observations": 44115,
      "number_observations_unique": 6164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "I/SigI",
          "value": 5.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.350],
      "number_observations": 42713,
      "number_observations_unique": 5926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.420],
      "number_observations": 41873,
      "number_observations_unique": 5779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "I/SigI",
          "value": 6.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.510],
      "number_observations": 40408,
      "number_observations_unique": 5561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.600],
      "number_observations": 39241,
      "number_observations_unique": 5370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.710],
      "number_observations": 37853,
      "number_observations_unique": 5152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 9.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.830],
      "number_observations": 36466,
      "number_observations_unique": 4932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.970],
      "number_observations": 34726,
      "number_observations_unique": 4679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 12.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.130],
      "number_observations": 32762,
      "number_observations_unique": 4405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 15.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.320],
      "number_observations": 31233,
      "number_observations_unique": 4196,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 18.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.550],
      "number_observations": 28755,
      "number_observations_unique": 3857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.830],
      "number_observations": 26781,
      "number_observations_unique": 3599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 25.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.200],
      "number_observations": 24084,
      "number_observations_unique": 3235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 25.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.420,4.700],
      "number_observations": 21331,
      "number_observations_unique": 2857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 24.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.640,5.420],
      "number_observations": 18085,
      "number_observations_unique": 2432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 22.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [9.390,6.640],
      "number_observations": 13796,
      "number_observations_unique": 1890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 27.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,9.390],
      "number_observations": 7018,
      "number_observations_unique": 1019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 30.0
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.210
High resolution limit [Å] 2.100 9.390 2.150
R(merge) 0.1320 0.0650 0.4430
Completeness [%] 99.3 96.5 100.0
Multiplicity 7.2 - -


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-9.390 0.0650 96.5 -
9.390-6.640 0.0640 100.0 -
6.640-5.420 0.0880 100.0 -
5.420-4.700 0.0730 100.0 -
4.700-4.200 0.0610 100.0 -
4.200-3.830 0.0620 100.0 -
3.830-3.550 0.0710 100.0 -
3.550-3.320 0.0830 100.0 -
3.320-3.130 0.1000 100.0 -
3.130-2.970 0.1320 100.0 -
2.970-2.830 0.1560 100.0 -
2.830-2.710 0.1860 100.0 -
2.710-2.600 0.2010 100.0 -
2.600-2.510 0.2450 100.0 -
2.510-2.420 0.2860 100.0 -
2.420-2.350 0.3080 100.0 -
2.350-2.280 0.3400 100.0 -
2.280-2.210 0.3710 100.0 -
2.210-2.150 0.4430 100.0 -
2.150-2.100 0.5310 91.2 6.2