Data quality metrics extracted from 5scw.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": "19732a5b17e6706b85deaa5346599057",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 29.98,
    "b": 67.47,
    "c": 78.96,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.600],
    "number_observations": 156429,
    "number_observations_unique": 20378,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.059
      },
      {
        "type": "R(meas)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 19.040
      },
      {
        "type": "Completeness",
        "value": 93.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.640,1.600],
      "number_observations": 1107,
      "number_observations_unique": 720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.691
        },
        {
          "type": "R(meas)",
          "value": 0.923
        },
        {
          "type": "I/SigI",
          "value": 0.880
        },
        {
          "type": "Completeness",
          "value": 45.200
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.640],
      "number_observations": 2818,
      "number_observations_unique": 1255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.687
        },
        {
          "type": "R(meas)",
          "value": 0.868
        },
        {
          "type": "I/SigI",
          "value": 1.280
        },
        {
          "type": "Completeness",
          "value": 81.200
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "number_observations": 4494,
      "number_observations_unique": 1367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.645
        },
        {
          "type": "R(meas)",
          "value": 0.762
        },
        {
          "type": "I/SigI",
          "value": 1.880
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 7205,
      "number_observations_unique": 1400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.587
        },
        {
          "type": "R(meas)",
          "value": 0.651
        },
        {
          "type": "I/SigI",
          "value": 2.780
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 7603,
      "number_observations_unique": 1349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.431
        },
        {
          "type": "R(meas)",
          "value": 0.474
        },
        {
          "type": "I/SigI",
          "value": 3.870
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.850],
      "number_observations": 7691,
      "number_observations_unique": 1335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "R(meas)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 5.180
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.910],
      "number_observations": 7890,
      "number_observations_unique": 1342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "R(meas)",
          "value": 0.255
        },
        {
          "type": "I/SigI",
          "value": 7.250
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.990],
      "number_observations": 7861,
      "number_observations_unique": 1264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 8.720
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "number_observations": 8625,
      "number_observations_unique": 1244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 12.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.160],
      "number_observations": 9862,
      "number_observations_unique": 1178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 16.890
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.260],
      "number_observations": 10106,
      "number_observations_unique": 1119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 20.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.390],
      "number_observations": 10377,
      "number_observations_unique": 1078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 22.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.530],
      "number_observations": 10724,
      "number_observations_unique": 1011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 26.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.710],
      "number_observations": 12011,
      "number_observations_unique": 946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 32.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.920],
      "number_observations": 11494,
      "number_observations_unique": 866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 40.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.200],
      "number_observations": 10450,
      "number_observations_unique": 792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 49.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.580],
      "number_observations": 9142,
      "number_observations_unique": 721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 61.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.130],
      "number_observations": 7691,
      "number_observations_unique": 612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 67.640
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [7.160,5.060],
      "number_observations": 6065,
      "number_observations_unique": 485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 58.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,7.160],
      "number_observations": 3213,
      "number_observations_unique": 294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 62.420
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    }
  ]

}
  

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


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