Data quality metrics extracted from 4twg.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": "61a83da148261b4ebe0aedc4cd19ccc0",
  "space_group_name": "P 1",
  "unit_cell": {
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    "b": 52.89,
    "c": 84.22,
    "alpha": 94.92,
    "beta": 101.05,
    "gamma": 83.35
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
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    "number_observations_unique": 73949,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "R(meas)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 16.080
      },
      {
        "type": "Completeness",
        "value": 97.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.850],
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      "number_observations_unique": 5431,
      "quality_factors": [
        {
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          "value": 0.510
        },
        {
          "type": "R(meas)",
          "value": 0.589
        },
        {
          "type": "I/SigI",
          "value": 2.720
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
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      "number_observations_unique": 5273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "R(meas)",
          "value": 0.466
        },
        {
          "type": "I/SigI",
          "value": 3.450
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
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      "number_observations_unique": 5111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "R(meas)",
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        },
        {
          "type": "I/SigI",
          "value": 4.450
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
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      "number_observations_unique": 4984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.268
        },
        {
          "type": "I/SigI",
          "value": 5.950
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.070],
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      "number_observations_unique": 4877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "R(meas)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 6.990
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.140],
      "number_observations": 18742,
      "number_observations_unique": 4710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 9.540
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.210],
      "number_observations": 18113,
      "number_observations_unique": 4559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 10.540
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.290],
      "number_observations": 17361,
      "number_observations_unique": 4371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 12.020
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.390],
      "number_observations": 16598,
      "number_observations_unique": 4183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 14.220
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 15987,
      "number_observations_unique": 4042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 16.760
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.620],
      "number_observations": 15128,
      "number_observations_unique": 3831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 18.860
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.760],
      "number_observations": 14503,
      "number_observations_unique": 3682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 22.370
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.930],
      "number_observations": 13297,
      "number_observations_unique": 3394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 24.550
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.130],
      "number_observations": 12284,
      "number_observations_unique": 3162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 29.410
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [3.700,3.380],
      "number_observations": 11454,
      "number_observations_unique": 2972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 34.840
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.700],
      "number_observations": 10268,
      "number_observations_unique": 2684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 36.870
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.140],
      "number_observations": 9022,
      "number_observations_unique": 2345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 39.520
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [5.850,4.780],
      "number_observations": 7605,
      "number_observations_unique": 1991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 38.070
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [8.270,5.850],
      "number_observations": 5761,
      "number_observations_unique": 1520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 39.480
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [50.0,8.270],
      "number_observations": 3054,
      "number_observations_unique": 827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 42.440
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    }
  ]

}
  

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


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