Data quality metrics extracted from 6xkp.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": "9268a2788f3d3128ab072ee6a29dcbca",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 175.020,
    "b": 151.785,
    "c": 66.015,
    "alpha": 90.00,
    "beta": 95.44,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.700],
    "number_observations": 195146,
    "number_observations_unique": 41624,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.199
      },
      {
        "type": "R(meas)",
        "value": 0.222
      },
      {
        "type": "R(pim)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 3.700
      },
      {
        "type": "Completeness",
        "value": 90.800
      },
      {
        "type": "Redundancy",
        "value": 4.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.750,2.700],
      "number_observations_unique": 2089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.893
        },
        {
          "type": "R(meas)",
          "value": 1.031
        },
        {
          "type": "R(pim)",
          "value": 0.505
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.676
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 2113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "R(meas)",
          "value": 0.997
        },
        {
          "type": "R(pim)",
          "value": 0.472
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.721
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 2131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.761
        },
        {
          "type": "R(meas)",
          "value": 0.863
        },
        {
          "type": "R(pim)",
          "value": 0.399
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.801
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 2069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.770
        },
        {
          "type": "R(meas)",
          "value": 0.870
        },
        {
          "type": "R(pim)",
          "value": 0.398
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.788
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 2132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.690
        },
        {
          "type": "R(meas)",
          "value": 0.776
        },
        {
          "type": "R(pim)",
          "value": 0.350
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.782
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 2053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.606
        },
        {
          "type": "R(meas)",
          "value": 0.680
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.823
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 2040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "R(meas)",
          "value": 0.536
        },
        {
          "type": "R(pim)",
          "value": 0.239
        },
        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 1874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "R(meas)",
          "value": 0.443
        },
        {
          "type": "R(pim)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 82.200
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations_unique": 1931,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 84.300
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations_unique": 2188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.317
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 2171,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "R(meas)",
          "value": 0.278
        },
        {
          "type": "R(pim)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 2186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 2149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 2108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.166
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.030],
      "number_observations_unique": 2082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.290],
      "number_observations_unique": 1963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 85.300
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.620],
      "number_observations_unique": 1912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 83.400
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.080],
      "number_observations_unique": 2217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [7.320,5.810],
      "number_observations_unique": 2148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.320],
      "number_observations_unique": 2068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 88.200
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.800
High resolution limit [Å] 2.700 7.320 2.750
R(merge) 0.1990 0.0610 0.8740
R(meas) 0.2220 0.0680 0.9970
R(pim) 0.0990 0.0290 0.4720
CC(1/2) - 0.996 0.721
Completeness [%] 90.8 88.2 92.6
Multiplicity 4.7 4.9 3.9


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-7.320 0.0610 0.0680 0.0290 0.996 88.2 4.9
7.320-5.810 0.0980 0.1090 0.0470 0.991 93.3 5.0
5.810-5.080 0.1010 0.1120 0.0480 0.992 95.9 5.1
5.080-4.620 0.1020 0.1130 0.0490 0.992 83.4 4.9
4.620-4.290 0.1050 0.1170 0.0510 0.991 85.3 4.8
4.290-4.030 0.1220 0.1370 0.0600 0.990 90.8 4.9
4.030-3.830 0.1490 0.1660 0.0730 0.981 92.9 4.9
3.830-3.660 0.1730 0.1930 0.0850 0.980 93.8 4.9
3.660-3.520 0.2070 0.2300 0.1010 0.975 94.8 5.0
3.520-3.400 0.2500 0.2780 0.1210 0.964 95.0 5.0
3.400-3.300 0.2840 0.3170 0.1390 0.960 96.1 4.9
3.300-3.200 0.3200 0.3580 0.1580 0.943 84.3 4.8
3.200-3.120 0.3950 0.4430 0.1980 0.914 82.2 4.7
3.120-3.040 0.4770 0.5360 0.2390 0.892 88.4 4.7
3.040-2.970 0.6060 0.6800 0.3040 0.823 91.0 4.7
2.970-2.910 0.6900 0.7760 0.3500 0.782 92.2 4.6
2.910-2.850 0.7700 0.8700 0.3980 0.788 92.3 4.4
2.850-2.800 0.7610 0.8630 0.3990 0.801 92.7 4.2
2.800-2.750 0.8740 0.9970 0.4720 0.721 92.6 3.9
2.750-2.700 0.8930 1.0310 0.5050 0.676 90.8 3.6