Data quality metrics extracted from 6e8p.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": "2c63d14cd2a8eaa90094e5ff22bdc51b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 42.591,
    "b": 41.743,
    "c": 72.597,
    "alpha": 90.00,
    "beta": 104.04,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,1.900],
    "number_observations": 85373,
    "number_observations_unique": 19502,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.108
      },
      {
        "type": "R(meas)",
        "value": 0.123
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 6.900
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 4.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.661
        },
        {
          "type": "R(meas)",
          "value": 0.753
        },
        {
          "type": "R(pim)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.663
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 928,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.515
        },
        {
          "type": "R(meas)",
          "value": 0.587
        },
        {
          "type": "R(pim)",
          "value": 0.278
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.755
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "R(meas)",
          "value": 0.533
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.805
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.404
        },
        {
          "type": "R(meas)",
          "value": 0.460
        },
        {
          "type": "R(pim)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "R(meas)",
          "value": 0.398
        },
        {
          "type": "R(pim)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.887
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "R(pim)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "R(meas)",
          "value": 0.312
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "R(pim)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "R(meas)",
          "value": 0.252
        },
        {
          "type": "R(pim)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.950
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "R(meas)",
          "value": 0.187
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.580],
      "number_observations_unique": 986,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.690],
      "number_observations_unique": 978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.840],
      "number_observations_unique": 973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.010],
      "number_observations_unique": 997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.250],
      "number_observations_unique": 992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.080,3.570],
      "number_observations_unique": 999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.080],
      "number_observations_unique": 999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [20.000,5.130],
      "number_observations_unique": 1048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 20.000 20.000 1.970
High resolution limit [Å] 1.900 5.130 1.930
R(merge) 0.1080 0.0510 0.5150
R(meas) 0.1230 0.0590 0.5870
R(pim) 0.0580 0.0280 0.2780
CC(1/2) - 0.994 0.755
Completeness [%] 98.6 100.0 96.1
Multiplicity 4.4 4.3 4.3


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
20.000-5.130 0.0510 0.0590 0.0280 0.994 100.0 4.3
5.130-4.080 0.0550 0.0620 0.0300 0.994 100.0 4.4
4.080-3.570 0.0570 0.0640 0.0300 0.995 100.0 4.4
3.570-3.250 0.0670 0.0770 0.0360 0.992 99.8 4.4
3.250-3.010 0.0800 0.0910 0.0430 0.991 99.7 4.4
3.010-2.840 0.1020 0.1170 0.0560 0.987 99.6 4.4
2.840-2.690 0.1200 0.1370 0.0650 0.982 99.1 4.4
2.690-2.580 0.1470 0.1670 0.0790 0.977 98.7 4.4
2.580-2.480 0.1640 0.1870 0.0890 0.972 99.9 4.4
2.480-2.390 0.1800 0.2050 0.0970 0.964 98.2 4.4
2.390-2.320 0.2020 0.2300 0.1090 0.950 99.8 4.4
2.320-2.250 0.2220 0.2520 0.1190 0.946 97.0 4.4
2.250-2.190 0.2300 0.2620 0.1240 0.938 99.3 4.4
2.190-2.140 0.2740 0.3120 0.1470 0.915 96.7 4.4
2.140-2.090 0.2750 0.3140 0.1490 0.912 99.3 4.3
2.090-2.050 0.3490 0.3980 0.1880 0.887 95.8 4.4
2.050-2.010 0.4040 0.4600 0.2180 0.839 98.3 4.4
2.010-1.970 0.4690 0.5330 0.2510 0.805 96.9 4.4
1.970-1.930 0.5150 0.5870 0.2780 0.755 96.1 4.3
1.930-1.900 0.6610 0.7530 0.3580 0.663 98.4 4.3