Data quality metrics extracted from 6kon.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": "faec7c5315b9e19960063f0e28f439f7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 129.330,
    "b": 161.219,
    "c": 129.469,
    "alpha": 90.00,
    "beta": 117.78,
    "gamma": 90.00
  },
  "wavelengths": [0.97776],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.998],
    "number_observations_unique": 91565,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.105
      },
      {
        "type": "R(meas)",
        "value": 0.120
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 6.400
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 4.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.050,3.000],
      "number_observations_unique": 4076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.072
        },
        {
          "type": "R(meas)",
          "value": 1.244
        },
        {
          "type": "R(pim)",
          "value": 0.617
        },
        {
          "type": "Completeness",
          "value": 88.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.506
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.050],
      "number_observations_unique": 4277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.959
        },
        {
          "type": "R(meas)",
          "value": 1.108
        },
        {
          "type": "R(pim)",
          "value": 0.543
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.562
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.110],
      "number_observations_unique": 4453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.883
        },
        {
          "type": "R(meas)",
          "value": 1.015
        },
        {
          "type": "R(pim)",
          "value": 0.491
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.643
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.170],
      "number_observations_unique": 4596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.753
        },
        {
          "type": "R(meas)",
          "value": 0.866
        },
        {
          "type": "R(pim)",
          "value": 0.420
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.701
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.230],
      "number_observations_unique": 4510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.571
        },
        {
          "type": "R(meas)",
          "value": 0.659
        },
        {
          "type": "R(pim)",
          "value": 0.323
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.790
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.300],
      "number_observations_unique": 4614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "R(meas)",
          "value": 0.579
        },
        {
          "type": "R(pim)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.380],
      "number_observations_unique": 4623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "R(meas)",
          "value": 0.486
        },
        {
          "type": "R(pim)",
          "value": 0.226
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.900
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.460],
      "number_observations_unique": 4658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "R(pim)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.932
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.560],
      "number_observations_unique": 4624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.309
        },
        {
          "type": "R(pim)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.660],
      "number_observations_unique": 4649,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.245
        },
        {
          "type": "R(pim)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 4679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.195
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.910],
      "number_observations_unique": 4557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.070],
      "number_observations_unique": 4601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.260],
      "number_observations_unique": 4659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.760,4.480],
      "number_observations_unique": 4686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.760],
      "number_observations_unique": 4655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [5.640,5.130],
      "number_observations_unique": 4594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.640],
      "number_observations_unique": 4716,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [8.130,6.460],
      "number_observations_unique": 4639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.130],
      "number_observations_unique": 4699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.110
High resolution limit [Å] 2.998 8.130 3.050
R(merge) 0.1050 0.0400 0.9590
R(meas) 0.1200 0.0450 1.1080
R(pim) 0.0570 0.0210 0.5430
CC(1/2) - 0.997 0.562
Completeness [%] 97.8 97.9 91.4
Multiplicity 4.2 4.2 3.7


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.130 0.0400 0.0450 0.0210 0.997 97.9 4.2
8.130-6.460 0.0560 0.0640 0.0300 0.996 98.7 4.2
6.460-5.640 0.0690 0.0780 0.0360 0.994 99.6 4.5
5.640-5.130 0.0740 0.0850 0.0400 0.993 98.3 4.1
5.130-4.760 0.0770 0.0870 0.0410 0.993 99.6 4.3
4.760-4.480 0.0820 0.0930 0.0430 0.992 99.6 4.4
4.480-4.260 0.0940 0.1060 0.0490 0.992 99.4 4.5
4.260-4.070 0.1080 0.1220 0.0570 0.989 98.3 4.3
4.070-3.910 0.1300 0.1490 0.0720 0.986 98.1 4.1
3.910-3.780 0.1710 0.1950 0.0930 0.979 99.2 4.3
3.780-3.660 0.2150 0.2450 0.1150 0.970 99.5 4.4
3.660-3.560 0.2720 0.3090 0.1440 0.957 99.5 4.4
3.560-3.460 0.3490 0.3960 0.1840 0.932 99.5 4.5
3.460-3.380 0.4280 0.4860 0.2260 0.900 99.7 4.4
3.380-3.300 0.5050 0.5790 0.2770 0.861 98.4 4.2
3.300-3.230 0.5710 0.6590 0.3230 0.790 97.7 3.9
3.230-3.170 0.7530 0.8660 0.4200 0.701 97.6 3.9
3.170-3.110 0.8830 1.0150 0.4910 0.643 95.7 3.9
3.110-3.050 0.9590 1.1080 0.5430 0.562 91.4 3.7
3.050-3.000 1.0720 1.2440 0.6170 0.506 88.0 3.6