Data quality metrics extracted from 4p79.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": "86fe989069c7748f42dc0d5b2147bba9",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
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    "b": 28.403,
    "c": 58.587,
    "alpha": 90.00,
    "beta": 100.84,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.2650,2.400],
    "number_observations": 113916,
    "number_observations_unique": 14967,
    "quality_factors": [
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        "type": "R(merge)",
        "value": 0.227
      },
      {
        "type": "R(meas)",
        "value": 0.243
      },
      {
        "type": "I/SigI",
        "value": 7.920
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 7.6
      }
    ]
  },
  "refln_shells": [
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      "number_observations_unique": 1097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.813
        },
        {
          "type": "R(meas)",
          "value": 1.971
        },
        {
          "type": "I/SigI",
          "value": 1.330
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.460],
      "number_observations": 8687,
      "number_observations_unique": 1134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.695
        },
        {
          "type": "R(meas)",
          "value": 1.818
        },
        {
          "type": "I/SigI",
          "value": 1.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
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      "number_observations_unique": 1086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.206
        },
        {
          "type": "R(meas)",
          "value": 1.293
        },
        {
          "type": "I/SigI",
          "value": 2.270
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.600],
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      "number_observations_unique": 1023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.162
        },
        {
          "type": "R(meas)",
          "value": 1.245
        },
        {
          "type": "I/SigI",
          "value": 2.260
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.680],
      "number_observations": 7783,
      "number_observations_unique": 1013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.899
        },
        {
          "type": "R(meas)",
          "value": 0.964
        },
        {
          "type": "I/SigI",
          "value": 3.040
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.770],
      "number_observations": 7707,
      "number_observations_unique": 998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.698
        },
        {
          "type": "R(meas)",
          "value": 0.747
        },
        {
          "type": "I/SigI",
          "value": 3.620
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.860],
      "number_observations": 6960,
      "number_observations_unique": 899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.634
        },
        {
          "type": "R(meas)",
          "value": 0.679
        },
        {
          "type": "I/SigI",
          "value": 4.090
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.970],
      "number_observations": 7219,
      "number_observations_unique": 933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.547
        },
        {
          "type": "R(meas)",
          "value": 0.586
        },
        {
          "type": "I/SigI",
          "value": 4.450
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.090],
      "number_observations": 6896,
      "number_observations_unique": 888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "R(meas)",
          "value": 0.495
        },
        {
          "type": "I/SigI",
          "value": 5.210
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.230],
      "number_observations": 6315,
      "number_observations_unique": 816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 6.790
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.390],
      "number_observations": 6152,
      "number_observations_unique": 793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 9.580
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.570],
      "number_observations": 5619,
      "number_observations_unique": 730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 11.680
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.790],
      "number_observations": 5517,
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 14.950
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [4.370,4.050],
      "number_observations": 4438,
      "number_observations_unique": 601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 16.940
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.370],
      "number_observations": 2506,
      "number_observations_unique": 338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 19.700
        },
        {
          "type": "Completeness",
          "value": 55.000
        }
      ]
    },
    {
      "resolution_limits": [5.360,4.790],
      "number_observations": 4172,
      "number_observations_unique": 540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 20.610
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [6.190,5.360],
      "number_observations": 3672,
      "number_observations_unique": 475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 19.200
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [7.580,6.190],
      "number_observations": 3132,
      "number_observations_unique": 404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 21.490
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [10.720,7.580],
      "number_observations": 2440,
      "number_observations_unique": 315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 27.030
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [38.2650,10.720],
      "number_observations": 1261,
      "number_observations_unique": 167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 28.030
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    }
  ]

}
  

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


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