Data quality metrics extracted from 5sco.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": "1eda59f29882dcd7338485b737c52fb3",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 29.30,
    "b": 67.41,
    "c": 78.33,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.300],
    "number_observations": 249141,
    "number_observations_unique": 39019,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "R(meas)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 20.560
      },
      {
        "type": "Completeness",
        "value": 99.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.330,1.300],
      "number_observations": 8922,
      "number_observations_unique": 2844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "R(meas)",
          "value": 0.608
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [1.370,1.330],
      "number_observations": 11127,
      "number_observations_unique": 2741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.448
        },
        {
          "type": "R(meas)",
          "value": 0.517
        },
        {
          "type": "I/SigI",
          "value": 3.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.370],
      "number_observations": 14554,
      "number_observations_unique": 2709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "R(meas)",
          "value": 0.458
        },
        {
          "type": "I/SigI",
          "value": 4.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.410],
      "number_observations": 16075,
      "number_observations_unique": 2616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "R(meas)",
          "value": 0.348
        },
        {
          "type": "I/SigI",
          "value": 6.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.500,1.450],
      "number_observations": 17793,
      "number_observations_unique": 2539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 7.840
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.500],
      "number_observations": 17534,
      "number_observations_unique": 2457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 10.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.550],
      "number_observations": 17161,
      "number_observations_unique": 2393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 12.860
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.610],
      "number_observations": 16538,
      "number_observations_unique": 2298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 14.890
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.750,1.680],
      "number_observations": 15937,
      "number_observations_unique": 2212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 18.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.750],
      "number_observations": 15282,
      "number_observations_unique": 2115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 22.270
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.840],
      "number_observations": 14497,
      "number_observations_unique": 2023,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 27.870
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.940],
      "number_observations": 13591,
      "number_observations_unique": 1892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 32.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.060],
      "number_observations": 12900,
      "number_observations_unique": 1806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 36.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.200],
      "number_observations": 11984,
      "number_observations_unique": 1687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 38.700
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.370],
      "number_observations": 11067,
      "number_observations_unique": 1558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 42.060
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.600],
      "number_observations": 9940,
      "number_observations_unique": 1421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 44.990
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.360,2.910],
      "number_observations": 8713,
      "number_observations_unique": 1265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 48.870
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.360],
      "number_observations": 7207,
      "number_observations_unique": 1083,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 50.580
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [5.810,4.110],
      "number_observations": 5449,
      "number_observations_unique": 860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 50.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,5.810],
      "number_observations": 2870,
      "number_observations_unique": 500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 47.750
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    }
  ]

}
  

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


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