Data quality metrics extracted from 7twz.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": "efc0e9158e614915fc9bbb6878753d82",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 83.15,
    "b": 89.10,
    "c": 89.71,
    "alpha": 119.63,
    "beta": 90.13,
    "gamma": 92.13
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations": 270116,
    "number_observations_unique": 123745,
    "quality_factors": [
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        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 11.600
      },
      {
        "type": "Completeness",
        "value": 94.500
      },
      {
        "type": "Redundancy",
        "value": 2.183
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
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      "resolution_limits": [2.150,2.100],
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      "number_observations_unique": 9125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.319
        },
        {
          "type": "R(meas)",
          "value": 0.429
        },
        {
          "type": "I/SigI",
          "value": 2.510
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.004
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.150],
      "number_observations": 19883,
      "number_observations_unique": 9030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "R(meas)",
          "value": 0.401
        },
        {
          "type": "I/SigI",
          "value": 3.040
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 2.202
        },
        {
          "type": "CC(1/2)",
          "value": 0.840
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.210],
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      "number_observations_unique": 8702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.326
        },
        {
          "type": "I/SigI",
          "value": 3.730
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 2.212
        },
        {
          "type": "CC(1/2)",
          "value": 0.899
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.280],
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      "number_observations_unique": 8569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.279
        },
        {
          "type": "I/SigI",
          "value": 4.330
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 2.211
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.350],
      "number_observations": 18165,
      "number_observations_unique": 8222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.225
        },
        {
          "type": "I/SigI",
          "value": 5.180
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 2.209
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.420],
      "number_observations": 17576,
      "number_observations_unique": 7966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 2.206
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.510],
      "number_observations": 17036,
      "number_observations_unique": 7722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 6.990
        },
        {
          "type": "Completeness",
          "value": 95.300
        },
        {
          "type": "Redundancy",
          "value": 2.206
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.600],
      "number_observations": 16387,
      "number_observations_unique": 7412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 8.310
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 2.211
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
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      ]
    },
    {
      "resolution_limits": [2.830,2.710],
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      "number_observations_unique": 7023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 10.000
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 2.199
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
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      ]
    },
    {
      "resolution_limits": [2.970,2.830],
      "number_observations": 14952,
      "number_observations_unique": 6801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 12.150
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 2.199
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
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      ]
    },
    {
      "resolution_limits": [3.130,2.970],
      "number_observations": 13949,
      "number_observations_unique": 6356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 14.690
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.195
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.130],
      "number_observations": 13220,
      "number_observations_unique": 6037,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 16.920
        },
        {
          "type": "Completeness",
          "value": 93.900
        },
        {
          "type": "Redundancy",
          "value": 2.190
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.320],
      "number_observations": 12153,
      "number_observations_unique": 5570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.051
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        {
          "type": "I/SigI",
          "value": 19.960
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        {
          "type": "Completeness",
          "value": 93.200
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        {
          "type": "Redundancy",
          "value": 2.182
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        {
          "type": "CC(1/2)",
          "value": 0.995
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      ]
    },
    {
      "resolution_limits": [3.830,3.550],
      "number_observations": 11213,
      "number_observations_unique": 5143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
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        {
          "type": "R(meas)",
          "value": 0.042
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        {
          "type": "I/SigI",
          "value": 23.350
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        {
          "type": "Completeness",
          "value": 92.200
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        {
          "type": "Redundancy",
          "value": 2.180
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
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      ]
    },
    {
      "resolution_limits": [4.200,3.830],
      "number_observations": 10354,
      "number_observations_unique": 4753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
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        {
          "type": "R(meas)",
          "value": 0.040
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        {
          "type": "I/SigI",
          "value": 24.900
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        {
          "type": "Completeness",
          "value": 92.100
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        {
          "type": "Redundancy",
          "value": 2.178
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        {
          "type": "CC(1/2)",
          "value": 0.996
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      ]
    },
    {
      "resolution_limits": [4.700,4.200],
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      "number_observations_unique": 4324,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.026
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        {
          "type": "R(meas)",
          "value": 0.035
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        {
          "type": "I/SigI",
          "value": 26.700
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        {
          "type": "Completeness",
          "value": 92.200
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        {
          "type": "Redundancy",
          "value": 2.179
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        {
          "type": "CC(1/2)",
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      ]
    },
    {
      "resolution_limits": [5.420,4.700],
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      "number_observations_unique": 3820,
      "quality_factors": [
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          "value": 0.027
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        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 26.770
        },
        {
          "type": "Completeness",
          "value": 93.600
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        {
          "type": "Redundancy",
          "value": 2.176
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
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      ]
    },
    {
      "resolution_limits": [6.640,5.420],
      "number_observations": 7151,
      "number_observations_unique": 3274,
      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 25.720
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.184
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        {
          "type": "CC(1/2)",
          "value": 0.997
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      ]
    },
    {
      "resolution_limits": [9.390,6.640],
      "number_observations": 5529,
      "number_observations_unique": 2541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 27.590
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 2.176
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [44.920,9.390],
      "number_observations": 2900,
      "number_observations_unique": 1355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.029
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        {
          "type": "I/SigI",
          "value": 29.870
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 2.140
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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