Data quality metrics extracted from 4xxn.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": "d8e5e6ff096263102296b3c0537c378e",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
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    "b": 93.07,
    "c": 142.94,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations_unique": 26723,
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        "value": 0.092
      },
      {
        "type": "R(meas)",
        "value": 0.103
      },
      {
        "type": "I/SigI",
        "value": 13.790
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 5.4
      }
    ]
  },
  "refln_shells": [
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      "quality_factors": [
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          "type": "R(merge)",
          "value": 0.873
        },
        {
          "type": "R(meas)",
          "value": 1.094
        },
        {
          "type": "I/SigI",
          "value": 2.83
        },
        {
          "type": "Completeness",
          "value": 98.652
        },
        {
          "type": "Redundancy",
          "value": 5.48
        }
      ]
    },
    {
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      "number_observations_unique": 1904,
      "quality_factors": [
        {
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          "value": 0.768
        },
        {
          "type": "R(meas)",
          "value": 0.863
        },
        {
          "type": "I/SigI",
          "value": 3.130
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
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        },
        {
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        {
          "type": "I/SigI",
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        {
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        }
      ]
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      "quality_factors": [
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        {
          "type": "R(meas)",
          "value": 0.570
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        {
          "type": "I/SigI",
          "value": 4.320
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        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
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    {
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      "number_observations_unique": 1754,
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        {
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        },
        {
          "type": "R(meas)",
          "value": 0.480
        },
        {
          "type": "I/SigI",
          "value": 5.050
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        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.470],
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      "number_observations_unique": 1705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "R(meas)",
          "value": 0.390
        },
        {
          "type": "I/SigI",
          "value": 5.910
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations": 9031,
      "number_observations_unique": 1648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 7.130
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        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.650],
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      "number_observations_unique": 1580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 8.710
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.760],
      "number_observations": 8396,
      "number_observations_unique": 1532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.192
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        {
          "type": "I/SigI",
          "value": 10.260
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.890],
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      "number_observations_unique": 1441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 12.480
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.030],
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      "number_observations_unique": 1395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 15.510
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
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      "number_observations_unique": 1295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
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          "value": 0.082
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        {
          "type": "I/SigI",
          "value": 19.450
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.380],
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      "number_observations_unique": 1225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 23.860
        },
        {
          "type": "Completeness",
          "value": 97.100
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      ]
    },
    {
      "resolution_limits": [3.910,3.620],
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      "number_observations_unique": 1147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.049
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        {
          "type": "I/SigI",
          "value": 28.790
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [4.280,3.910],
      "number_observations": 5645,
      "number_observations_unique": 1049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 31.600
        },
        {
          "type": "Completeness",
          "value": 96.800
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      ]
    },
    {
      "resolution_limits": [4.790,4.280],
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      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
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        {
          "type": "R(meas)",
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        {
          "type": "I/SigI",
          "value": 35.290
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        {
          "type": "Completeness",
          "value": 96.600
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      ]
    },
    {
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      "number_observations_unique": 840,
      "quality_factors": [
        {
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          "value": 0.036
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        {
          "type": "R(meas)",
          "value": 0.040
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        {
          "type": "I/SigI",
          "value": 33.880
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        {
          "type": "Completeness",
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      ]
    },
    {
      "resolution_limits": [6.770,5.530],
      "number_observations": 3841,
      "number_observations_unique": 717,
      "quality_factors": [
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        {
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        {
          "type": "Completeness",
          "value": 94.800
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      ]
    },
    {
      "resolution_limits": [9.570,6.770],
      "number_observations": 2938,
      "number_observations_unique": 562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 39.410
        },
        {
          "type": "Completeness",
          "value": 93.500
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      ]
    },
    {
      "resolution_limits": [71.47,9.570],
      "number_observations": 1555,
      "number_observations_unique": 321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 41.490
        },
        {
          "type": "Completeness",
          "value": 89.200
        }
      ]
    }
  ]

}
  

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


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