Data quality metrics extracted from 5btl.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": "8b8b7a921ae430bbd27f4ee24a3b36f3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 107.938,
    "b": 83.047,
    "c": 128.737,
    "alpha": 90.00,
    "beta": 108.88,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.6,2.5],
    "number_observations": 250907,
    "number_observations_unique": 250735,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1335
      },
      {
        "type": "R(meas)",
        "value": 0.156
      },
      {
        "type": "I/SigI",
        "value": 8.38
      },
      {
        "type": "Completeness",
        "value": 98.66
      },
      {
        "type": "Redundancy",
        "value": 3.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.589,2.500],
      "number_observations": 15302,
      "number_observations_unique": 9278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.044
        },
        {
          "type": "R(meas)",
          "value": 1.778
        },
        {
          "type": "I/SigI",
          "value": 0.91
        },
        {
          "type": "Completeness",
          "value": 97.11
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.560],
      "number_observations": 18596,
      "number_observations_unique": 10282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.829
        },
        {
          "type": "R(meas)",
          "value": 1.436
        },
        {
          "type": "I/SigI",
          "value": 0.850
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.630],
      "number_observations": 18361,
      "number_observations_unique": 9973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.705
        },
        {
          "type": "R(meas)",
          "value": 1.138
        },
        {
          "type": "I/SigI",
          "value": 1.110
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.710],
      "number_observations": 17979,
      "number_observations_unique": 9780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "R(meas)",
          "value": 0.970
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.790],
      "number_observations": 17035,
      "number_observations_unique": 9381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "R(meas)",
          "value": 0.759
        },
        {
          "type": "I/SigI",
          "value": 1.680
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.880],
      "number_observations": 16167,
      "number_observations_unique": 8988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "R(meas)",
          "value": 0.622
        },
        {
          "type": "I/SigI",
          "value": 2.060
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.980],
      "number_observations": 15047,
      "number_observations_unique": 8614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "R(meas)",
          "value": 0.477
        },
        {
          "type": "I/SigI",
          "value": 2.560
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.090],
      "number_observations": 14332,
      "number_observations_unique": 8213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.349
        },
        {
          "type": "I/SigI",
          "value": 3.310
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.220],
      "number_observations": 14964,
      "number_observations_unique": 8099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.360],
      "number_observations": 14117,
      "number_observations_unique": 7698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "I/SigI",
          "value": 5.890
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.530],
      "number_observations": 13311,
      "number_observations_unique": 7323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 7.550
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.720],
      "number_observations": 12253,
      "number_observations_unique": 6874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 9.290
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [4.220,3.950],
      "number_observations": 10662,
      "number_observations_unique": 6263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 11.090
        },
        {
          "type": "Completeness",
          "value": 92.800
        }
      ]
    },
    {
      "resolution_limits": [4.560,4.220],
      "number_observations": 11258,
      "number_observations_unique": 6039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 13.160
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [4.990,4.560],
      "number_observations": 10297,
      "number_observations_unique": 5588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 14.230
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [5.580,4.990],
      "number_observations": 8930,
      "number_observations_unique": 4961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 13.100
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [6.440,5.580],
      "number_observations": 7400,
      "number_observations_unique": 4340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 12.050
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    },
    {
      "resolution_limits": [7.890,6.440],
      "number_observations": 6977,
      "number_observations_unique": 3722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 15.820
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [11.160,7.890],
      "number_observations": 5109,
      "number_observations_unique": 2833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 21.690
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [49.6,11.160],
      "number_observations": 2810,
      "number_observations_unique": 1538,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 24.630
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    }
  ]

}
  

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


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