Data quality metrics extracted from 4txg.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": "7055a7b0cf3bdab1a1c173033013dbe5",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 126.866,
    "b": 126.866,
    "c": 93.815,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,1.750],
    "number_observations": 1085043,
    "number_observations_unique": 169502,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "R(meas)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 16.480
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 6.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.790,1.750],
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      "number_observations_unique": 11667,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "R(meas)",
          "value": 0.529
        },
        {
          "type": "I/SigI",
          "value": 2.370
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 42843,
      "number_observations_unique": 12122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "R(meas)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 3.270
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations": 60858,
      "number_observations_unique": 11976,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.334
        },
        {
          "type": "R(meas)",
          "value": 0.373
        },
        {
          "type": "I/SigI",
          "value": 4.870
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 70723,
      "number_observations_unique": 11646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "R(meas)",
          "value": 0.292
        },
        {
          "type": "I/SigI",
          "value": 6.710
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.950],
      "number_observations": 70178,
      "number_observations_unique": 11216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "I/SigI",
          "value": 8.040
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.020],
      "number_observations": 70452,
      "number_observations_unique": 10878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 10.010
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.090],
      "number_observations": 70746,
      "number_observations_unique": 10492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 11.650
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.170],
      "number_observations": 70773,
      "number_observations_unique": 10134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 13.470
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.260],
      "number_observations": 71405,
      "number_observations_unique": 9767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 15.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.360],
      "number_observations": 69837,
      "number_observations_unique": 9246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 17.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.470],
      "number_observations": 67315,
      "number_observations_unique": 8834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 19.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.610],
      "number_observations": 63769,
      "number_observations_unique": 8354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 21.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.760],
      "number_observations": 59649,
      "number_observations_unique": 7824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 24.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.190,2.960],
      "number_observations": 55376,
      "number_observations_unique": 7299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 28.650
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.190],
      "number_observations": 50577,
      "number_observations_unique": 6738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 32.790
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.500],
      "number_observations": 45391,
      "number_observations_unique": 6073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 36.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.510,3.910],
      "number_observations": 40255,
      "number_observations_unique": 5360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 40.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.530,4.510],
      "number_observations": 34000,
      "number_observations_unique": 4499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.041
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        {
          "type": "I/SigI",
          "value": 41.310
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [7.820,5.530],
      "number_observations": 26543,
      "number_observations_unique": 3490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 40.940
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [40.0,7.820],
      "number_observations": 14120,
      "number_observations_unique": 1887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 45.510
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    }
  ]

}
  

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


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