Data quality metrics extracted from 6kyh.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": "a4365734fd2ba731c2907788cc07d61a",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 80.569,
    "b": 154.464,
    "c": 116.949,
    "alpha": 90.00,
    "beta": 108.35,
    "gamma": 90.00
  },
  "wavelengths": [0.91904],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.300],
    "number_observations": 137645,
    "number_observations_unique": 40509,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.232
      },
      {
        "type": "R(meas)",
        "value": 0.276
      },
      {
        "type": "R(pim)",
        "value": 0.147
      },
      {
        "type": "I/SigI",
        "value": 2.200
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.360,3.300],
      "number_observations_unique": 2006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.737
        },
        {
          "type": "R(meas)",
          "value": 0.884
        },
        {
          "type": "R(pim)",
          "value": 0.483
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.546
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.360],
      "number_observations_unique": 2025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.669
        },
        {
          "type": "R(meas)",
          "value": 0.816
        },
        {
          "type": "R(pim)",
          "value": 0.462
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.507
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.420],
      "number_observations_unique": 2020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.570
        },
        {
          "type": "R(meas)",
          "value": 0.691
        },
        {
          "type": "R(pim)",
          "value": 0.385
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.642
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.480],
      "number_observations_unique": 2000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.563
        },
        {
          "type": "R(meas)",
          "value": 0.668
        },
        {
          "type": "R(pim)",
          "value": 0.356
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.693
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.550],
      "number_observations_unique": 2028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "R(meas)",
          "value": 0.597
        },
        {
          "type": "R(pim)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.776
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.630],
      "number_observations_unique": 2017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.397
        },
        {
          "type": "R(meas)",
          "value": 0.467
        },
        {
          "type": "R(pim)",
          "value": 0.244
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.720],
      "number_observations_unique": 2015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.449
        },
        {
          "type": "R(pim)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.810],
      "number_observations_unique": 2019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "R(meas)",
          "value": 0.378
        },
        {
          "type": "R(pim)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.893
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.910],
      "number_observations_unique": 2048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.318
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [4.160,4.030],
      "number_observations_unique": 2022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "R(pim)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.160],
      "number_observations_unique": 2011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.248
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.310],
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [4.680,4.480],
      "number_observations_unique": 1992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.198
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.680],
      "number_observations_unique": 2021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.195
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [5.240,4.930],
      "number_observations_unique": 2006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [5.640,5.240],
      "number_observations_unique": 2042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.218
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [6.210,5.640],
      "number_observations_unique": 2063,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [7.100,6.210],
      "number_observations_unique": 2025,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "R(pim)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [8.940,7.100],
      "number_observations_unique": 2059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.940],
      "number_observations_unique": 2058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "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 3.420
High resolution limit [Å] 3.300 8.940 3.360
R(merge) 0.2320 0.0650 0.6690
R(meas) 0.2760 0.0780 0.8160
R(pim) 0.1470 0.0430 0.4620
CC(1/2) - 0.992 0.507
Completeness [%] 99.3 98.8 99.2
Multiplicity 3.4 3.2 3.0


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.940 0.0650 0.0780 0.0430 0.992 98.8 3.2
8.940-7.100 0.0870 0.1030 0.0550 0.990 99.0 3.3
7.100-6.210 0.1470 0.1730 0.0910 0.970 99.8 3.5
6.210-5.640 0.1700 0.2000 0.1050 0.971 99.8 3.6
5.640-5.240 0.1850 0.2180 0.1140 0.961 99.8 3.6
5.240-4.930 0.1650 0.2020 0.1140 0.959 98.8 3.0
4.930-4.680 0.1620 0.1950 0.1060 0.962 98.7 3.2
4.680-4.480 0.1670 0.1980 0.1050 0.968 99.0 3.4
4.480-4.310 0.1790 0.2110 0.1110 0.961 99.5 3.5
4.310-4.160 0.2100 0.2480 0.1310 0.949 99.2 3.5
4.160-4.030 0.2390 0.2820 0.1480 0.927 99.6 3.5
4.030-3.910 0.2700 0.3180 0.1660 0.919 99.8 3.6
3.910-3.810 0.3220 0.3780 0.1970 0.893 99.3 3.6
3.810-3.720 0.3820 0.4490 0.2340 0.843 99.7 3.6
3.720-3.630 0.3970 0.4670 0.2440 0.839 99.7 3.6
3.630-3.550 0.5080 0.5970 0.3110 0.776 99.5 3.6
3.550-3.480 0.5630 0.6680 0.3560 0.693 99.9 3.4
3.480-3.420 0.5700 0.6910 0.3850 0.642 98.6 3.0
3.420-3.360 0.6690 0.8160 0.4620 0.507 99.2 3.0
3.360-3.300 0.7370 0.8840 0.4830 0.546 98.9 3.2