Data quality metrics extracted from 7fu6.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": "2b8ec665c3ebfc22d6d04a0475ce0e52",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 162.55,
    "b": 44.83,
    "c": 59.00,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00003],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [81.27,2.370],
    "number_observations": 118579,
    "number_observations_unique": 18265,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "R(meas)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 17.530
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.492
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.430,2.370],
      "number_observations": 8769,
      "number_observations_unique": 1281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.881
        },
        {
          "type": "R(meas)",
          "value": 3.116
        },
        {
          "type": "I/SigI",
          "value": 0.440
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.845
        },
        {
          "type": "CC(1/2)",
          "value": 0.280
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.430],
      "number_observations": 8831,
      "number_observations_unique": 1316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.160
        },
        {
          "type": "R(meas)",
          "value": 2.341
        },
        {
          "type": "I/SigI",
          "value": 0.660
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.710
        },
        {
          "type": "CC(1/2)",
          "value": 0.441
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.500],
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      "number_observations_unique": 1251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.380
        },
        {
          "type": "R(meas)",
          "value": 1.498
        },
        {
          "type": "I/SigI",
          "value": 1.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.670
        },
        {
          "type": "CC(1/2)",
          "value": 0.573
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.570],
      "number_observations": 7781,
      "number_observations_unique": 1221,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.061
        },
        {
          "type": "R(meas)",
          "value": 1.157
        },
        {
          "type": "I/SigI",
          "value": 1.460
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.373
        },
        {
          "type": "CC(1/2)",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.650],
      "number_observations": 7654,
      "number_observations_unique": 1172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.689
        },
        {
          "type": "R(meas)",
          "value": 0.749
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.531
        },
        {
          "type": "CC(1/2)",
          "value": 0.847
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.740],
      "number_observations": 7932,
      "number_observations_unique": 1165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.529
        },
        {
          "type": "R(meas)",
          "value": 0.573
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.809
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.830],
      "number_observations": 7439,
      "number_observations_unique": 1098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "I/SigI",
          "value": 4.470
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.775
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.940],
      "number_observations": 7035,
      "number_observations_unique": 1067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "R(meas)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 6.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.593
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
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      ]
    },
    {
      "resolution_limits": [3.200,3.060],
      "number_observations": 6712,
      "number_observations_unique": 1047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 9.330
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.411
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.200],
      "number_observations": 6017,
      "number_observations_unique": 973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 14.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.184
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        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.350],
      "number_observations": 6405,
      "number_observations_unique": 951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 20.430
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.735
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.750,3.530],
      "number_observations": 5940,
      "number_observations_unique": 891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 26.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.667
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.750],
      "number_observations": 5543,
      "number_observations_unique": 844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.049
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        {
          "type": "I/SigI",
          "value": 33.940
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        {
          "type": "Completeness",
          "value": 100.000
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        {
          "type": "Redundancy",
          "value": 6.568
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
      "resolution_limits": [4.330,4.010],
      "number_observations": 4776,
      "number_observations_unique": 791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 40.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.038
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        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.330],
      "number_observations": 4732,
      "number_observations_unique": 721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 48.910
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        {
          "type": "Completeness",
          "value": 100.000
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        {
          "type": "Redundancy",
          "value": 6.563
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
      "resolution_limits": [5.300,4.740],
      "number_observations": 4450,
      "number_observations_unique": 686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
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        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 51.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.487
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        {
          "type": "CC(1/2)",
          "value": 1.000
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      ]
    },
    {
      "resolution_limits": [6.120,5.300],
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      "number_observations_unique": 596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 49.120
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.010
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        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [7.490,6.120],
      "number_observations": 3040,
      "number_observations_unique": 529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 51.880
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.747
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [10.600,7.490],
      "number_observations": 2377,
      "number_observations_unique": 410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 64.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.798
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [81.280,10.600],
      "number_observations": 1220,
      "number_observations_unique": 255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 61.550
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.784
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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


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