Data quality metrics extracted from 7ss8.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": "e59f2d614bb952497b7966dc02b74e51",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 63.855,
    "b": 49.503,
    "c": 110.602,
    "alpha": 90.00,
    "beta": 102.27,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.050],
    "number_observations": 124653,
    "number_observations_unique": 41313,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "R(meas)",
        "value": 0.080
      },
      {
        "type": "R(pim)",
        "value": 0.044
      },
      {
        "type": "I/SigI",
        "value": 10.700
      },
      {
        "type": "Completeness",
        "value": 96.200
      },
      {
        "type": "Redundancy",
        "value": 3.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 1864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.668
        },
        {
          "type": "R(meas)",
          "value": 0.842
        },
        {
          "type": "R(pim)",
          "value": 0.504
        },
        {
          "type": "Completeness",
          "value": 87.500
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.533
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.090],
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.599
        },
        {
          "type": "R(meas)",
          "value": 0.746
        },
        {
          "type": "R(pim)",
          "value": 0.437
        },
        {
          "type": "Completeness",
          "value": 93.900
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.608
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.120],
      "number_observations_unique": 2029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.529
        },
        {
          "type": "R(meas)",
          "value": 0.653
        },
        {
          "type": "R(pim)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.668
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.160],
      "number_observations_unique": 2053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.612
        },
        {
          "type": "R(pim)",
          "value": 0.355
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.644
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.210],
      "number_observations_unique": 2055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "R(meas)",
          "value": 0.483
        },
        {
          "type": "R(pim)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.792
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 2085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "R(meas)",
          "value": 0.418
        },
        {
          "type": "R(pim)",
          "value": 0.236
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 2097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "R(meas)",
          "value": 0.396
        },
        {
          "type": "R(pim)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.370],
      "number_observations_unique": 2055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "R(meas)",
          "value": 0.352
        },
        {
          "type": "R(pim)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.430],
      "number_observations_unique": 2021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.303
        },
        {
          "type": "R(pim)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.899
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.500],
      "number_observations_unique": 1975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.580],
      "number_observations_unique": 2098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.680],
      "number_observations_unique": 2122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.164
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.780],
      "number_observations_unique": 2121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.910],
      "number_observations_unique": 2119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.060],
      "number_observations_unique": 2075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.250],
      "number_observations_unique": 2107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.510],
      "number_observations_unique": 1994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.420,3.860],
      "number_observations_unique": 2142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "R(pim)",
          "value": 0.017
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.560,4.420],
      "number_observations_unique": 2161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.560],
      "number_observations_unique": 2155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.120
High resolution limit [Å] 2.050 5.560 2.090
R(merge) 0.0660 0.0210 0.5990
R(meas) 0.0800 0.0250 0.7460
R(pim) 0.0440 0.0140 0.4370
CC(1/2) - 0.987 0.608
Completeness [%] 96.2 95.5 93.9
Multiplicity 3.0 3.2 2.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-5.560 0.0210 0.0250 0.0140 0.987 95.5 3.2
5.560-4.420 0.0240 0.0280 0.0150 0.991 98.4 3.4
4.420-3.860 0.0270 0.0320 0.0170 0.995 99.2 3.4
3.860-3.510 0.0320 0.0380 0.0220 0.991 92.2 2.9
3.510-3.250 0.0430 0.0520 0.0280 0.989 97.2 3.1
3.250-3.060 0.0590 0.0710 0.0380 0.984 97.6 3.2
3.060-2.910 0.0780 0.0930 0.0500 0.982 99.2 3.2
2.910-2.780 0.1030 0.1230 0.0660 0.971 98.1 3.3
2.780-2.680 0.1380 0.1640 0.0880 0.964 98.8 3.4
2.680-2.580 0.1810 0.2160 0.1170 0.947 98.3 3.3
2.580-2.500 0.1880 0.2330 0.1360 0.919 91.6 2.9
2.500-2.430 0.2510 0.3030 0.1670 0.899 94.7 3.1
2.430-2.370 0.2900 0.3520 0.1960 0.866 97.8 3.1
2.370-2.310 0.3260 0.3960 0.2210 0.843 97.8 3.0
2.310-2.260 0.3420 0.4180 0.2360 0.870 97.9 2.9
2.260-2.210 0.3930 0.4830 0.2770 0.792 96.6 2.8
2.210-2.160 0.4950 0.6120 0.3550 0.644 96.1 2.7
2.160-2.120 0.5290 0.6530 0.3770 0.668 95.2 2.6
2.120-2.090 0.5990 0.7460 0.4370 0.608 93.9 2.4
2.090-2.050 0.6680 0.8420 0.5040 0.533 87.5 2.2