Data quality metrics extracted from 5sit.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": "c7c74a300b8804c2a3ce5cfad2d790d0",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 135.161,
    "b": 135.161,
    "c": 234.715,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.99990],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations_unique": 108904,
    "quality_factors": [
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        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 13.030
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 3.795
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
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      "number_observations_unique": 8055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.895
        },
        {
          "type": "R(meas)",
          "value": 1.050
        },
        {
          "type": "I/SigI",
          "value": 1.520
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.668
        },
        {
          "type": "CC(1/2)",
          "value": 0.502
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.040],
      "number_observations": 27672,
      "number_observations_unique": 7660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.871
        },
        {
          "type": "R(meas)",
          "value": 1.027
        },
        {
          "type": "I/SigI",
          "value": 1.840
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.613
        },
        {
          "type": "CC(1/2)",
          "value": 0.492
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
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      "number_observations_unique": 7700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.524
        },
        {
          "type": "R(meas)",
          "value": 0.611
        },
        {
          "type": "I/SigI",
          "value": 2.580
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.793
        },
        {
          "type": "CC(1/2)",
          "value": 0.771
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 28344,
      "number_observations_unique": 7415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 3.540
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.823
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.220],
      "number_observations": 26325,
      "number_observations_unique": 7200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "R(meas)",
          "value": 0.419
        },
        {
          "type": "I/SigI",
          "value": 4.150
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.656
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.300],
      "number_observations": 26719,
      "number_observations_unique": 6919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 5.340
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.862
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.380],
      "number_observations": 26211,
      "number_observations_unique": 6771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 6.480
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.871
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.470],
      "number_observations": 25095,
      "number_observations_unique": 6488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 7.980
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.868
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
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      ]
    },
    {
      "resolution_limits": [2.680,2.570],
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      "number_observations_unique": 6187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 10.110
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.813
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
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      ]
    },
    {
      "resolution_limits": [2.810,2.680],
      "number_observations": 23236,
      "number_observations_unique": 5981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 12.090
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        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.885
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        {
          "type": "CC(1/2)",
          "value": 0.988
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      ]
    },
    {
      "resolution_limits": [2.970,2.810],
      "number_observations": 21843,
      "number_observations_unique": 5615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 14.540
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.890
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        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.970],
      "number_observations": 21033,
      "number_observations_unique": 5397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.075
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        {
          "type": "I/SigI",
          "value": 17.750
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.897
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        {
          "type": "CC(1/2)",
          "value": 0.995
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      ]
    },
    {
      "resolution_limits": [3.360,3.150],
      "number_observations": 19494,
      "number_observations_unique": 5020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
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        {
          "type": "R(meas)",
          "value": 0.058
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        {
          "type": "I/SigI",
          "value": 22.470
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        {
          "type": "Completeness",
          "value": 99.900
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        {
          "type": "Redundancy",
          "value": 3.883
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        {
          "type": "CC(1/2)",
          "value": 0.997
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      ]
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    {
      "resolution_limits": [3.630,3.360],
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      "number_observations_unique": 4646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
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        {
          "type": "R(meas)",
          "value": 0.048
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        {
          "type": "I/SigI",
          "value": 27.460
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        {
          "type": "Completeness",
          "value": 99.700
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        {
          "type": "Redundancy",
          "value": 3.768
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        {
          "type": "CC(1/2)",
          "value": 0.997
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      ]
    },
    {
      "resolution_limits": [3.980,3.630],
      "number_observations": 15941,
      "number_observations_unique": 4331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
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        {
          "type": "R(meas)",
          "value": 0.043
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        {
          "type": "I/SigI",
          "value": 30.990
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        {
          "type": "Completeness",
          "value": 99.400
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        {
          "type": "Redundancy",
          "value": 3.681
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        {
          "type": "CC(1/2)",
          "value": 0.998
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      ]
    },
    {
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      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
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        {
          "type": "R(meas)",
          "value": 0.036
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        {
          "type": "I/SigI",
          "value": 34.750
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        {
          "type": "Completeness",
          "value": 99.700
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        {
          "type": "Redundancy",
          "value": 3.830
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        {
          "type": "CC(1/2)",
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      ]
    },
    {
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      "number_observations_unique": 3456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
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        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 36.910
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        {
          "type": "Completeness",
          "value": 99.900
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        {
          "type": "Redundancy",
          "value": 3.833
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        {
          "type": "CC(1/2)",
          "value": 0.999
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      ]
    },
    {
      "resolution_limits": [6.290,5.140],
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      "number_observations_unique": 2902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 36.460
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.859
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [8.900,6.290],
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      "number_observations_unique": 2230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 38.970
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.849
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [39.050,8.900],
      "number_observations": 3794,
      "number_observations_unique": 1095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.026
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        {
          "type": "I/SigI",
          "value": 39.570
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        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 3.465
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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