Data quality metrics extracted from 6m91.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": "d1f1d0b4698a2cf30048fd124ea4d266",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 82.49,
    "b": 82.49,
    "c": 111.96,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.063,2.400],
    "number_observations": 140329,
    "number_observations_unique": 33157,
    "quality_factors": [
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        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "R(meas)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 17.690
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 4.232
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
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      "resolution_limits": [2.460,2.400],
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      "number_observations_unique": 2474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.391
        },
        {
          "type": "R(meas)",
          "value": 1.589
        },
        {
          "type": "I/SigI",
          "value": 0.990
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.247
        },
        {
          "type": "CC(1/2)",
          "value": 0.397
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.460],
      "number_observations": 10117,
      "number_observations_unique": 2376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.061
        },
        {
          "type": "R(meas)",
          "value": 1.212
        },
        {
          "type": "I/SigI",
          "value": 1.290
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.258
        },
        {
          "type": "CC(1/2)",
          "value": 0.489
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.530],
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      "number_observations_unique": 2299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.728
        },
        {
          "type": "R(meas)",
          "value": 0.832
        },
        {
          "type": "I/SigI",
          "value": 1.940
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.256
        },
        {
          "type": "CC(1/2)",
          "value": 0.666
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.600],
      "number_observations": 9702,
      "number_observations_unique": 2276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.566
        },
        {
          "type": "R(meas)",
          "value": 0.646
        },
        {
          "type": "I/SigI",
          "value": 2.480
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.263
        },
        {
          "type": "CC(1/2)",
          "value": 0.759
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.680],
      "number_observations": 9215,
      "number_observations_unique": 2163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "R(meas)",
          "value": 0.442
        },
        {
          "type": "I/SigI",
          "value": 3.650
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.260
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.770],
      "number_observations": 9098,
      "number_observations_unique": 2133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 5.010
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.265
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.870],
      "number_observations": 8767,
      "number_observations_unique": 2059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "I/SigI",
          "value": 7.030
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.258
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.980],
      "number_observations": 8314,
      "number_observations_unique": 1951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 9.500
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.261
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
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      ]
    },
    {
      "resolution_limits": [3.240,3.100],
      "number_observations": 8171,
      "number_observations_unique": 1914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 13.980
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.269
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
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      ]
    },
    {
      "resolution_limits": [3.390,3.240],
      "number_observations": 7612,
      "number_observations_unique": 1791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 19.870
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.250
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        {
          "type": "CC(1/2)",
          "value": 0.996
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      ]
    },
    {
      "resolution_limits": [3.580,3.390],
      "number_observations": 7319,
      "number_observations_unique": 1724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 25.510
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.245
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.580],
      "number_observations": 6759,
      "number_observations_unique": 1605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 31.420
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.211
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.790],
      "number_observations": 6422,
      "number_observations_unique": 1528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.038
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        {
          "type": "I/SigI",
          "value": 35.470
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        {
          "type": "Completeness",
          "value": 99.900
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        {
          "type": "Redundancy",
          "value": 4.203
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        {
          "type": "CC(1/2)",
          "value": 0.998
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      ]
    },
    {
      "resolution_limits": [4.380,4.060],
      "number_observations": 5927,
      "number_observations_unique": 1427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
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        {
          "type": "R(meas)",
          "value": 0.033
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        {
          "type": "I/SigI",
          "value": 40.390
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        {
          "type": "Completeness",
          "value": 99.900
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        {
          "type": "Redundancy",
          "value": 4.153
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
      "resolution_limits": [4.800,4.380],
      "number_observations": 5479,
      "number_observations_unique": 1319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.030
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        {
          "type": "I/SigI",
          "value": 44.410
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        {
          "type": "Completeness",
          "value": 99.900
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        {
          "type": "Redundancy",
          "value": 4.154
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
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      "number_observations_unique": 1174,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.025
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        {
          "type": "R(meas)",
          "value": 0.028
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        {
          "type": "I/SigI",
          "value": 45.050
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        {
          "type": "Completeness",
          "value": 99.900
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        {
          "type": "Redundancy",
          "value": 4.172
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
      "resolution_limits": [6.200,5.370],
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      "number_observations_unique": 1049,
      "quality_factors": [
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          "value": 0.026
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        {
          "type": "R(meas)",
          "value": 0.029
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        {
          "type": "I/SigI",
          "value": 43.530
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        {
          "type": "Completeness",
          "value": 100.000
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        {
          "type": "Redundancy",
          "value": 4.185
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
      "resolution_limits": [7.590,6.200],
      "number_observations": 3708,
      "number_observations_unique": 886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
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        {
          "type": "R(meas)",
          "value": 0.028
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        {
          "type": "I/SigI",
          "value": 46.570
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        {
          "type": "Completeness",
          "value": 99.900
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        {
          "type": "Redundancy",
          "value": 4.185
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
      "resolution_limits": [10.730,7.590],
      "number_observations": 2790,
      "number_observations_unique": 673,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
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        {
          "type": "I/SigI",
          "value": 51.490
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.146
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [44.063,10.730],
      "number_observations": 1351,
      "number_observations_unique": 336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
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        {
          "type": "I/SigI",
          "value": 52.330
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 4.021
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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