Data quality metrics extracted from 5tkc.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": "ceed7e6f90ba13c071d2c07b37974fea",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 109.848,
    "b": 109.848,
    "c": 54.882,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.780],
    "number_observations": 417400,
    "number_observations_unique": 31989,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "R(meas)",
        "value": 0.063
      },
      {
        "type": "R(pim)",
        "value": 0.017
      },
      {
        "type": "I/SigI",
        "value": 13.300
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 13.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.810,1.780],
      "number_observations_unique": 1267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.828
        },
        {
          "type": "R(meas)",
          "value": 0.876
        },
        {
          "type": "R(pim)",
          "value": 0.276
        },
        {
          "type": "Completeness",
          "value": 78.800
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.804
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.810],
      "number_observations_unique": 1399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.669
        },
        {
          "type": "R(meas)",
          "value": 0.706
        },
        {
          "type": "R(pim)",
          "value": 0.217
        },
        {
          "type": "Completeness",
          "value": 89.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.840],
      "number_observations_unique": 1569,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.532
        },
        {
          "type": "R(meas)",
          "value": 0.558
        },
        {
          "type": "R(pim)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 10.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "number_observations_unique": 1611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.415
        },
        {
          "type": "R(meas)",
          "value": 0.435
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 11.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.920],
      "number_observations_unique": 1578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.380
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 11.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.960],
      "number_observations_unique": 1577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 11.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.000],
      "number_observations_unique": 1588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 12.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations_unique": 1591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 12.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations_unique": 1629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations_unique": 1599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 13.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.240],
      "number_observations_unique": 1606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.320],
      "number_observations_unique": 1604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.420],
      "number_observations_unique": 1607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.530],
      "number_observations_unique": 1625,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.660],
      "number_observations_unique": 1655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.830],
      "number_observations_unique": 1641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 14.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.040],
      "number_observations_unique": 1653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 14.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.350],
      "number_observations_unique": 1678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 14.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.830,3.830],
      "number_observations_unique": 1689,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 14.100
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.830],
      "number_observations_unique": 1823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.010
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 13.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.840
High resolution limit [Å] 1.780 4.830 1.810
R(merge) 0.0600 0.0360 0.6690
R(meas) 0.0630 0.0380 0.7060
R(pim) 0.0170 0.0100 0.2170
CC(1/2) - 0.999 0.881
Completeness [%] 97.5 99.8 89.0
Multiplicity 13.0 13.3 9.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-4.830 0.0360 0.0380 0.0100 0.999 99.8 13.3
4.830-3.830 0.0320 0.0330 0.0090 1.000 99.8 14.1
3.830-3.350 0.0380 0.0390 0.0100 0.999 99.7 14.4
3.350-3.040 0.0420 0.0440 0.0110 0.999 99.5 14.6
3.040-2.830 0.0480 0.0500 0.0130 0.999 99.6 14.5
2.830-2.660 0.0560 0.0580 0.0150 0.999 99.5 14.6
2.660-2.530 0.0670 0.0700 0.0180 0.999 99.4 14.6
2.530-2.420 0.0740 0.0770 0.0200 0.999 99.2 14.6
2.420-2.320 0.0880 0.0910 0.0240 0.999 99.0 14.6
2.320-2.240 0.1070 0.1110 0.0290 0.998 98.7 14.1
2.240-2.170 0.1300 0.1350 0.0360 0.997 98.5 13.8
2.170-2.110 0.1480 0.1540 0.0420 0.995 99.8 13.0
2.110-2.050 0.1830 0.1910 0.0530 0.992 98.3 12.6
2.050-2.000 0.2210 0.2310 0.0650 0.988 97.7 12.3
2.000-1.960 0.2970 0.3100 0.0880 0.980 99.7 11.9
1.960-1.920 0.3630 0.3800 0.1090 0.966 97.5 11.7
1.920-1.880 0.4150 0.4350 0.1260 0.960 98.3 11.4
1.880-1.840 0.5320 0.5580 0.1650 0.924 97.9 10.6
1.840-1.810 0.6690 0.7060 0.2170 0.881 89.0 9.4
1.810-1.780 0.8280 0.8760 0.2760 0.804 78.8 9.0