Data quality metrics extracted from 5scs.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": "3f8ec0915cf2ad8722606721199a66c7",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 30.14,
    "b": 66.00,
    "c": 78.01,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.550],
    "number_observations": 318414,
    "number_observations_unique": 22688,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "R(meas)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 26.660
      },
      {
        "type": "Completeness",
        "value": 97.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.590,1.550],
      "number_observations": 8459,
      "number_observations_unique": 1567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "R(meas)",
          "value": 0.427
        },
        {
          "type": "I/SigI",
          "value": 3.810
        },
        {
          "type": "Completeness",
          "value": 91.500
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.590],
      "number_observations": 14463,
      "number_observations_unique": 1515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "R(meas)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 5.570
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 16194,
      "number_observations_unique": 1567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "R(meas)",
          "value": 0.347
        },
        {
          "type": "I/SigI",
          "value": 6.170
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 16137,
      "number_observations_unique": 1531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "I/SigI",
          "value": 7.470
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 16311,
      "number_observations_unique": 1462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 9.130
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 16635,
      "number_observations_unique": 1457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 10.530
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.850],
      "number_observations": 15427,
      "number_observations_unique": 1386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 17.660
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.920],
      "number_observations": 15065,
      "number_observations_unique": 1255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 17.580
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.000],
      "number_observations": 17113,
      "number_observations_unique": 1305,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 21.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.090],
      "number_observations": 17029,
      "number_observations_unique": 1270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 23.450
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.190],
      "number_observations": 13206,
      "number_observations_unique": 1156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 32.870
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.310],
      "number_observations": 17978,
      "number_observations_unique": 1096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 32.820
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.450],
      "number_observations": 19241,
      "number_observations_unique": 1084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 42.340
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.620],
      "number_observations": 19067,
      "number_observations_unique": 1009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 45.580
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.830],
      "number_observations": 19271,
      "number_observations_unique": 937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 52.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.100],
      "number_observations": 21095,
      "number_observations_unique": 847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 64.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.470],
      "number_observations": 18418,
      "number_observations_unique": 759,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 72.440
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.000],
      "number_observations": 16891,
      "number_observations_unique": 653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 78.110
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [6.930,4.900],
      "number_observations": 13274,
      "number_observations_unique": 516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 73.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,6.930],
      "number_observations": 7140,
      "number_observations_unique": 316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 73.470
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    }
  ]

}
  

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


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