Data quality metrics extracted from 6b09.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": "849fb61bf6725de245de802d7edf1782",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 113.395,
    "b": 47.063,
    "c": 75.792,
    "alpha": 90.00,
    "beta": 108.74,
    "gamma": 90.00
  },
  "wavelengths": [1.54170],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.000,3.200],
    "number_observations": 13751,
    "number_observations_unique": 6140,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.167
      },
      {
        "type": "R(meas)",
        "value": 0.214
      },
      {
        "type": "R(pim)",
        "value": 0.131
      },
      {
        "type": "I/SigI",
        "value": 6.000
      },
      {
        "type": "Completeness",
        "value": 91.400
      },
      {
        "type": "Redundancy",
        "value": 2.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.260,3.200],
      "number_observations_unique": 320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "R(meas)",
          "value": 0.759
        },
        {
          "type": "R(pim)",
          "value": 0.469
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.510
        }
      ]
    },
    {
      "resolution_limits": [3.310,3.260],
      "number_observations_unique": 319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "R(meas)",
          "value": 0.553
        },
        {
          "type": "R(pim)",
          "value": 0.338
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.684
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.310],
      "number_observations_unique": 314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "R(meas)",
          "value": 0.366
        },
        {
          "type": "R(pim)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.688
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.380],
      "number_observations_unique": 309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.749
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.450],
      "number_observations_unique": 311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.354
        },
        {
          "type": "R(pim)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.817
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.520],
      "number_observations_unique": 327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.394
        },
        {
          "type": "R(pim)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.805
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.600],
      "number_observations_unique": 308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.598
        },
        {
          "type": "R(meas)",
          "value": 0.779
        },
        {
          "type": "R(pim)",
          "value": 0.492
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.837
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.690],
      "number_observations_unique": 280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "R(meas)",
          "value": 0.421
        },
        {
          "type": "R(pim)",
          "value": 0.260
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.790],
      "number_observations_unique": 307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "R(pim)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.910],
      "number_observations_unique": 289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "R(meas)",
          "value": 0.502
        },
        {
          "type": "R(pim)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.030],
      "number_observations_unique": 323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.180],
      "number_observations_unique": 298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.201
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [4.540,4.340],
      "number_observations_unique": 290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.178
        },
        {
          "type": "R(pim)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 85.800
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.540],
      "number_observations_unique": 274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 81.800
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.780],
      "number_observations_unique": 299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.170
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 89.300
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [5.470,5.080],
      "number_observations_unique": 312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 93.100
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [6.020,5.470],
      "number_observations_unique": 321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "R(pim)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [6.890,6.020],
      "number_observations_unique": 315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [8.680,6.890],
      "number_observations_unique": 309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [60.000,8.680],
      "number_observations_unique": 315,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 85.800
        },
        {
          "type": "Redundancy",
          "value": 2.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 60.000 60.000 3.310
High resolution limit [Å] 3.200 8.680 3.260
R(merge) 0.1670 0.0490 0.4350
R(meas) 0.2140 0.0640 0.5530
R(pim) 0.1310 0.0410 0.3380
CC(1/2) - 0.991 0.684
Completeness [%] 91.4 85.8 95.8
Multiplicity 2.2 2.0 2.2


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
60.000-8.680 0.0490 0.0640 0.0410 0.991 85.8 2.0
8.680-6.890 0.0790 0.1020 0.0630 0.985 90.9 2.2
6.890-6.020 0.1210 0.1540 0.0930 0.972 92.6 2.3
6.020-5.470 0.1210 0.1550 0.0950 0.970 93.6 2.3
5.470-5.080 0.1280 0.1610 0.0960 0.973 93.1 2.4
5.080-4.780 0.1330 0.1700 0.1050 0.974 89.3 2.2
4.780-4.540 0.1160 0.1510 0.0950 0.947 81.8 2.1
4.540-4.340 0.1400 0.1780 0.1070 0.974 85.8 2.1
4.340-4.180 0.1590 0.2010 0.1220 0.966 91.4 2.4
4.180-4.030 0.1690 0.2150 0.1310 0.957 92.6 2.3
4.030-3.910 0.3910 0.5020 0.3110 0.886 89.2 2.2
3.910-3.790 0.1590 0.2020 0.1240 0.829 89.5 2.3
3.790-3.690 0.3280 0.4210 0.2600 0.830 89.5 2.3
3.690-3.600 0.5980 0.7790 0.4920 0.837 90.9 2.1
3.600-3.520 0.3080 0.3940 0.2430 0.805 95.9 2.3
3.520-3.450 0.2770 0.3540 0.2180 0.817 95.7 2.3
3.450-3.380 0.2470 0.3150 0.1920 0.749 93.6 2.3
3.380-3.310 0.2880 0.3660 0.2220 0.688 95.7 2.3
3.310-3.260 0.4350 0.5530 0.3380 0.684 95.8 2.2
3.260-3.200 0.5920 0.7590 0.4690 0.510 95.5 2.1