Data quality metrics extracted from 5scq.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": "21d98181159d12e88449a36e62c4c625",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 29.28,
    "b": 66.88,
    "c": 77.36,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.650],
    "number_observations": 234112,
    "number_observations_unique": 18741,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.057
      },
      {
        "type": "R(meas)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 29.400
      },
      {
        "type": "Completeness",
        "value": 98.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.690,1.650],
      "number_observations": 4548,
      "number_observations_unique": 1176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "R(meas)",
          "value": 0.526
        },
        {
          "type": "I/SigI",
          "value": 2.770
        },
        {
          "type": "Completeness",
          "value": 85.800
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "number_observations": 7027,
      "number_observations_unique": 1294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "R(meas)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 3.890
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 10476,
      "number_observations_unique": 1297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "R(meas)",
          "value": 0.401
        },
        {
          "type": "I/SigI",
          "value": 5.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 10886,
      "number_observations_unique": 1285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "I/SigI",
          "value": 7.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.840],
      "number_observations": 10832,
      "number_observations_unique": 1224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 9.130
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.910],
      "number_observations": 11241,
      "number_observations_unique": 1215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 12.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations": 11030,
      "number_observations_unique": 1142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 14.940
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.050],
      "number_observations": 11669,
      "number_observations_unique": 1108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 18.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.130],
      "number_observations": 13943,
      "number_observations_unique": 1078,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 25.430
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.220],
      "number_observations": 14149,
      "number_observations_unique": 1012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 27.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.330],
      "number_observations": 14616,
      "number_observations_unique": 992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 32.940
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.460],
      "number_observations": 14883,
      "number_observations_unique": 926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 37.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.610],
      "number_observations": 15784,
      "number_observations_unique": 877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 41.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.790],
      "number_observations": 17294,
      "number_observations_unique": 823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 54.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.010],
      "number_observations": 15896,
      "number_observations_unique": 765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 65.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.300],
      "number_observations": 14340,
      "number_observations_unique": 698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 76.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.690],
      "number_observations": 12432,
      "number_observations_unique": 618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 87.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.220,4.260],
      "number_observations": 10481,
      "number_observations_unique": 531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 89.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.380,5.220],
      "number_observations": 8382,
      "number_observations_unique": 431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 73.310
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,7.380],
      "number_observations": 4203,
      "number_observations_unique": 249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 87.510
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    }
  ]

}
  

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


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