Data quality metrics extracted from 3run.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": "b5e17b529470523cfb6601c3c089f215",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 60.44,
    "b": 60.44,
    "c": 96.83,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.8,1.400],
    "number_observations_unique": 77081,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 13.750
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 5.48
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.440,1.400],
      "number_observations": 19858,
      "number_observations_unique": 5100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.652
        },
        {
          "type": "R(meas)",
          "value": 0.745
        },
        {
          "type": "I/SigI",
          "value": 2.040
        },
        {
          "type": "Completeness",
          "value": 87.700
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.440],
      "number_observations": 25898,
      "number_observations_unique": 5464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.533
        },
        {
          "type": "R(meas)",
          "value": 0.597
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [1.520,1.480],
      "number_observations": 30478,
      "number_observations_unique": 5491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.456
        },
        {
          "type": "R(meas)",
          "value": 0.504
        },
        {
          "type": "I/SigI",
          "value": 3.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.520],
      "number_observations": 29463,
      "number_observations_unique": 5286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 4.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.570],
      "number_observations": 28566,
      "number_observations_unique": 5107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "R(meas)",
          "value": 0.336
        },
        {
          "type": "I/SigI",
          "value": 5.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.620],
      "number_observations": 28005,
      "number_observations_unique": 4991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 6.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.670],
      "number_observations": 27119,
      "number_observations_unique": 4812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 7.940
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.740],
      "number_observations": 26186,
      "number_observations_unique": 4632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 9.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.810],
      "number_observations": 25186,
      "number_observations_unique": 4434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 11.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.890],
      "number_observations": 23855,
      "number_observations_unique": 4200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 13.930
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.980],
      "number_observations": 23103,
      "number_observations_unique": 4051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 17.620
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.090],
      "number_observations": 21687,
      "number_observations_unique": 3789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 20.760
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.210],
      "number_observations": 20628,
      "number_observations_unique": 3602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 23.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.370],
      "number_observations": 19098,
      "number_observations_unique": 3333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 24.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.560],
      "number_observations": 17592,
      "number_observations_unique": 3053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 27.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.800],
      "number_observations": 15992,
      "number_observations_unique": 2775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 30.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.130],
      "number_observations": 14074,
      "number_observations_unique": 2452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 34.730
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.430,3.610],
      "number_observations": 11829,
      "number_observations_unique": 2066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 37.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.260,4.430],
      "number_observations": 9135,
      "number_observations_unique": 1593,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 35.990
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [19.8,6.260],
      "number_observations": 4766,
      "number_observations_unique": 850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 37.380
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    }
  ]

}
  

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


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