Data quality metrics extracted from 8t11.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": "3d228900fac314663408ddb8ec3177bf",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 96.140,
    "b": 78.154,
    "c": 39.501,
    "alpha": 90.00,
    "beta": 111.44,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.90],
    "number_observations_unique": 5971,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.160
      },
      {
        "type": "R(meas)",
        "value": 0.189
      },
      {
        "type": "R(pim)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 7.4
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 3.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.990
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.95,2.90],
      "number_observations_unique": 291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.483
        },
        {
          "type": "R(meas)",
          "value": 1.733
        },
        {
          "type": "R(pim)",
          "value": 0.890
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.584
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.95],
      "number_observations_unique": 303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.135
        },
        {
          "type": "R(meas)",
          "value": 1.326
        },
        {
          "type": "R(pim)",
          "value": 0.681
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [3.06,3.00],
      "number_observations_unique": 288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "R(meas)",
          "value": 1.022
        },
        {
          "type": "R(pim)",
          "value": 0.526
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.874
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.06],
      "number_observations_unique": 297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.706
        },
        {
          "type": "R(meas)",
          "value": 0.825
        },
        {
          "type": "R(pim)",
          "value": 0.425
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.876
        }
      ]
    },
    {
      "resolution_limits": [3.19,3.12],
      "number_observations_unique": 295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.324
        },
        {
          "type": "R(pim)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.27,3.19],
      "number_observations_unique": 306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.27],
      "number_observations_unique": 289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "R(meas)",
          "value": 0.329
        },
        {
          "type": "R(pim)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.44,3.35],
      "number_observations_unique": 304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "R(meas)",
          "value": 0.330
        },
        {
          "type": "R(pim)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [3.54,3.44],
      "number_observations_unique": 293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "R(meas)",
          "value": 0.242
        },
        {
          "type": "R(pim)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [3.65,3.54],
      "number_observations_unique": 298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.213
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [3.78,3.65],
      "number_observations_unique": 290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.94,3.78],
      "number_observations_unique": 322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.226
        },
        {
          "type": "R(pim)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.94],
      "number_observations_unique": 285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.223
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [4.33,4.11],
      "number_observations_unique": 302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.60,4.33],
      "number_observations_unique": 287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.96,4.60],
      "number_observations_unique": 309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [5.46,4.96],
      "number_observations_unique": 296,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [6.24,5.46],
      "number_observations_unique": 313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [7.86,6.24],
      "number_observations_unique": 306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [50.00,7.86],
      "number_observations_unique": 297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 95.5
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.000
High resolution limit [Å] 2.900 7.860 2.950
R(merge) 0.1600 0.0610 1.1350
R(meas) 0.1890 0.0740 1.3260
R(pim) 0.0990 0.0420 0.6810
CC(1/2) 0.990 0.992 0.801
Completeness [%] 99.0 95.5 99.3
Multiplicity 3.6 3.2 3.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-7.860 0.0610 0.0740 0.0420 0.992 95.5 3.2
7.860-6.240 0.0950 0.1130 0.0600 0.990 99.4 3.5
6.240-5.460 0.1230 0.1460 0.0760 0.979 99.1 3.6
5.460-4.960 0.1300 0.1530 0.0800 0.983 100.0 3.6
4.960-4.600 0.1360 0.1610 0.0840 0.984 99.0 3.5
4.600-4.330 0.1320 0.1570 0.0840 0.984 98.3 3.4
4.330-4.110 0.1390 0.1650 0.0880 0.984 100.0 3.4
4.110-3.940 0.1890 0.2230 0.1180 0.975 99.0 3.5
3.940-3.780 0.1910 0.2260 0.1200 0.976 100.0 3.5
3.780-3.650 0.1570 0.1850 0.0970 0.983 99.3 3.6
3.650-3.540 0.1810 0.2130 0.1130 0.969 99.0 3.5
3.540-3.440 0.2060 0.2420 0.1270 0.972 99.0 3.6
3.440-3.350 0.2810 0.3300 0.1710 0.947 99.3 3.6
3.350-3.270 0.2810 0.3290 0.1710 0.997 98.3 3.6
3.270-3.190 0.1070 0.1260 0.0660 0.998 98.4 3.6
3.190-3.120 0.2750 0.3240 0.1690 0.986 99.3 3.7
3.120-3.060 0.7060 0.8250 0.4250 0.876 99.0 3.7
3.060-3.000 0.8740 1.0220 0.5260 0.874 99.0 3.7
3.000-2.950 1.1350 1.3260 0.6810 0.801 99.3 3.7
2.950-2.900 1.4830 1.7330 0.8900 0.584 99.7 3.7