Data quality metrics extracted from 5bse.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": "89113cc7ddb909db10975515e31d4150",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 86.8,
    "b": 100.6,
    "c": 101.2,
    "alpha": 67.9,
    "beta": 85.3,
    "gamma": 89.3
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.00,1.70],
    "number_observations": 1383055,
    "number_observations_unique": 338502,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "R(meas)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 15.170
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 4.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.74,1.70],
      "number_observations": 84956,
      "number_observations_unique": 24670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.67
        },
        {
          "type": "R(meas)",
          "value": 0.799
        },
        {
          "type": "I/SigI",
          "value": 1.90
        },
        {
          "type": "Completeness",
          "value": 95.6
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 89741,
      "number_observations_unique": 24020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.554
        },
        {
          "type": "R(meas)",
          "value": 0.648
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 88078,
      "number_observations_unique": 23557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.417
        },
        {
          "type": "R(meas)",
          "value": 0.488
        },
        {
          "type": "I/SigI",
          "value": 3.260
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations": 85086,
      "number_observations_unique": 22801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.321
        },
        {
          "type": "R(meas)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 4.180
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations": 82566,
      "number_observations_unique": 22133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 5.840
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "number_observations": 80347,
      "number_observations_unique": 21539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 7.260
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.030],
      "number_observations": 77329,
      "number_observations_unique": 20792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 9.530
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.110],
      "number_observations": 74743,
      "number_observations_unique": 20110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 12.020
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.190],
      "number_observations": 71619,
      "number_observations_unique": 19316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 14.340
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.290],
      "number_observations": 68189,
      "number_observations_unique": 18426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 16.280
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.400],
      "number_observations": 64804,
      "number_observations_unique": 17572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 18.450
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.530],
      "number_observations": 61163,
      "number_observations_unique": 16670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 21.220
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.690],
      "number_observations": 61368,
      "number_observations_unique": 15716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 23.920
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "number_observations": 77135,
      "number_observations_unique": 14646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 27.720
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.100],
      "number_observations": 76961,
      "number_observations_unique": 13473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 31.640
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.400],
      "number_observations": 68845,
      "number_observations_unique": 12227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 35.670
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [4.390,3.800],
      "number_observations": 59814,
      "number_observations_unique": 10824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 38.470
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.390],
      "number_observations": 50758,
      "number_observations_unique": 9134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 40.210
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [7.600,5.380],
      "number_observations": 39511,
      "number_observations_unique": 7043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 40.650
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [40.00,7.600],
      "number_observations": 20042,
      "number_observations_unique": 3833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 42.180
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    }
  ]

}
  

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


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