Data quality metrics extracted from 4trr.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": "adee8e0b61988b6792af4d069468e4ba",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 103.22,
    "b": 91.95,
    "c": 116.56,
    "alpha": 90.00,
    "beta": 92.94,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.900],
    "number_observations": 1483750,
    "number_observations_unique": 168840,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(meas)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 19.450
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 8.79
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 41932,
      "number_observations_unique": 11409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.545
        },
        {
          "type": "R(meas)",
          "value": 0.635
        },
        {
          "type": "I/SigI",
          "value": 2.620
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 3.67
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 59948,
      "number_observations_unique": 11684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "R(meas)",
          "value": 0.479
        },
        {
          "type": "I/SigI",
          "value": 4.100
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 71171,
      "number_observations_unique": 11610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "R(meas)",
          "value": 0.388
        },
        {
          "type": "I/SigI",
          "value": 5.480
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 77594,
      "number_observations_unique": 11503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.320
        },
        {
          "type": "I/SigI",
          "value": 7.020
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 84349,
      "number_observations_unique": 11261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "I/SigI",
          "value": 9.490
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.190],
      "number_observations": 88045,
      "number_observations_unique": 10858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 11.520
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.270],
      "number_observations": 91907,
      "number_observations_unique": 10544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 12.830
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations": 98457,
      "number_observations_unique": 10092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 15.240
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.450],
      "number_observations": 106920,
      "number_observations_unique": 9771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 17.410
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.560],
      "number_observations": 101620,
      "number_observations_unique": 9228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 19.120
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 97638,
      "number_observations_unique": 8852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 21.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.830],
      "number_observations": 92548,
      "number_observations_unique": 8368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 24.640
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.000],
      "number_observations": 87110,
      "number_observations_unique": 7875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 28.110
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.210],
      "number_observations": 80668,
      "number_observations_unique": 7351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 34.220
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.470],
      "number_observations": 72878,
      "number_observations_unique": 6757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 41.040
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.800],
      "number_observations": 65372,
      "number_observations_unique": 6106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 45.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.250],
      "number_observations": 57819,
      "number_observations_unique": 5429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 49.990
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.010,4.910],
      "number_observations": 49140,
      "number_observations_unique": 4583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 46.860
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [8.500,6.010],
      "number_observations": 38234,
      "number_observations_unique": 3564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 48.040
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [50,8.500],
      "number_observations": 20400,
      "number_observations_unique": 1995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 56.480
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    }
  ]

}
  

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


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