Data quality metrics extracted from 5p9c.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": "39c269e0f19109df1ac64e09ebd1dc32",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 49.887,
    "b": 53.926,
    "c": 81.300,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97820],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.94,1.700],
    "number_observations": 168836,
    "number_observations_unique": 24408,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "R(meas)",
        "value": 0.131
      },
      {
        "type": "I/SigI",
        "value": 12.880
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 6.92
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.700],
      "number_observations": 8628,
      "number_observations_unique": 1743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.730
        },
        {
          "type": "R(meas)",
          "value": 0.817
        },
        {
          "type": "I/SigI",
          "value": 1.930
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.719
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 10741,
      "number_observations_unique": 1755,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.598
        },
        {
          "type": "R(meas)",
          "value": 0.653
        },
        {
          "type": "I/SigI",
          "value": 2.850
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.844
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.790],
      "number_observations": 12535,
      "number_observations_unique": 1718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "R(meas)",
          "value": 0.541
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.840],
      "number_observations": 11553,
      "number_observations_unique": 1581,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.541
        },
        {
          "type": "R(meas)",
          "value": 0.582
        },
        {
          "type": "I/SigI",
          "value": 3.890
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.924
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.900],
      "number_observations": 10676,
      "number_observations_unique": 1525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "R(meas)",
          "value": 0.373
        },
        {
          "type": "I/SigI",
          "value": 6.360
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.960],
      "number_observations": 11521,
      "number_observations_unique": 1573,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "R(meas)",
          "value": 0.279
        },
        {
          "type": "I/SigI",
          "value": 7.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.030],
      "number_observations": 11008,
      "number_observations_unique": 1505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 9.330
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.110],
      "number_observations": 10645,
      "number_observations_unique": 1452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.202
        },
        {
          "type": "I/SigI",
          "value": 10.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.190],
      "number_observations": 7895,
      "number_observations_unique": 1222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "I/SigI",
          "value": 9.910
        },
        {
          "type": "Completeness",
          "value": 86.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.290],
      "number_observations": 9836,
      "number_observations_unique": 1340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 13.560
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.400],
      "number_observations": 9417,
      "number_observations_unique": 1280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 14.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.530],
      "number_observations": 8872,
      "number_observations_unique": 1213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 17.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.690],
      "number_observations": 8435,
      "number_observations_unique": 1157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 19.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.870],
      "number_observations": 7716,
      "number_observations_unique": 1058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 22.620
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.100],
      "number_observations": 7258,
      "number_observations_unique": 1006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 26.560
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.400],
      "number_observations": 6021,
      "number_observations_unique": 892,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 27.930
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.390,3.800],
      "number_observations": 5547,
      "number_observations_unique": 799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 31.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.390],
      "number_observations": 4799,
      "number_observations_unique": 697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 32.340
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [7.600,5.380],
      "number_observations": 3739,
      "number_observations_unique": 555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 29.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [44.94,7.600],
      "number_observations": 1994,
      "number_observations_unique": 337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 33.860
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 44.940 44.940 1.790
High resolution limit [Å] 1.700 7.600 1.740
R(merge) 0.1210 0.0380 0.5980
R(meas) 0.1310 0.0420 0.6530
CC(1/2) 0.997 0.998 0.844
Completeness [%] 98.2 98.5 99.8
Multiplicity 6.9 - -


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%]
44.940-7.600 0.0380 0.0420 0.998 98.5
7.600-5.380 0.0500 0.0550 0.998 100.0
5.380-4.390 0.0460 0.0490 0.998 100.0
4.390-3.800 0.0510 0.0550 0.998 100.0
3.800-3.400 0.0610 0.0660 0.997 98.0
3.400-3.100 0.0620 0.0670 0.997 100.0
3.100-2.870 0.0710 0.0760 0.997 100.0
2.870-2.690 0.0880 0.0950 0.996 100.0
2.690-2.530 0.1030 0.1110 0.995 100.0
2.530-2.400 0.1200 0.1290 0.994 99.9
2.400-2.290 0.1330 0.1430 0.991 100.0
2.290-2.190 0.2140 0.2330 0.980 86.3
2.190-2.110 0.1880 0.2020 0.986 100.0
2.110-2.030 0.2150 0.2310 0.980 99.9
2.030-1.960 0.2590 0.2790 0.973 100.0
1.960-1.900 0.3450 0.3730 0.956 94.3
1.900-1.840 0.5410 0.5820 0.924 96.2
1.840-1.790 0.5020 0.5410 0.907 99.9
1.790-1.740 0.5980 0.6530 0.844 99.8
1.740-1.700 0.7300 0.8170 0.719 96.4