Data quality metrics extracted from 7jhb.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": "379e1b4fd051800167dcf67930fa53b2",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 68.104,
    "b": 68.104,
    "c": 57.304,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.100],
    "number_observations_unique": 4353,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.115
      },
      {
        "type": "R(meas)",
        "value": 0.125
      },
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 81.800
      },
      {
        "type": "Redundancy",
        "value": 6.100
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.150,3.100],
      "number_observations_unique": 131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.617
        },
        {
          "type": "R(meas)",
          "value": 0.676
        },
        {
          "type": "R(pim)",
          "value": 0.268
        },
        {
          "type": "Completeness",
          "value": 50.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.150],
      "number_observations_unique": 149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "R(pim)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 56.200
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.210],
      "number_observations_unique": 154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.289
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 57.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.270],
      "number_observations_unique": 173,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 64.600
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.340],
      "number_observations_unique": 174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 63.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.410],
      "number_observations_unique": 167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.657
        },
        {
          "type": "R(meas)",
          "value": 0.716
        },
        {
          "type": "R(pim)",
          "value": 0.280
        },
        {
          "type": "Completeness",
          "value": 67.600
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.840
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.490],
      "number_observations_unique": 187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.672
        },
        {
          "type": "R(meas)",
          "value": 0.732
        },
        {
          "type": "R(pim)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 69.500
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.840
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.580],
      "number_observations_unique": 201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.773
        },
        {
          "type": "R(meas)",
          "value": 0.845
        },
        {
          "type": "R(pim)",
          "value": 0.333
        },
        {
          "type": "Completeness",
          "value": 73.600
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.762
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.680],
      "number_observations_unique": 210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.831
        },
        {
          "type": "R(meas)",
          "value": 0.904
        },
        {
          "type": "R(pim)",
          "value": 0.349
        },
        {
          "type": "Completeness",
          "value": 79.800
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.808
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.780],
      "number_observations_unique": 203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.890
        },
        {
          "type": "R(meas)",
          "value": 0.966
        },
        {
          "type": "R(pim)",
          "value": 0.370
        },
        {
          "type": "Completeness",
          "value": 77.200
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.808
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.910],
      "number_observations_unique": 230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.818
        },
        {
          "type": "R(meas)",
          "value": 0.887
        },
        {
          "type": "R(pim)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 88.100
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.857
        }
      ]
    },
    {
      "resolution_limits": [4.210,4.040],
      "number_observations_unique": 267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.668
        },
        {
          "type": "R(meas)",
          "value": 0.725
        },
        {
          "type": "R(pim)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.810
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.210],
      "number_observations_unique": 251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.570
        },
        {
          "type": "R(meas)",
          "value": 0.618
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.846
        }
      ]
    },
    {
      "resolution_limits": [4.630,4.400],
      "number_observations_unique": 260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.661
        },
        {
          "type": "R(meas)",
          "value": 0.715
        },
        {
          "type": "R(pim)",
          "value": 0.268
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.867
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.630],
      "number_observations_unique": 281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "R(meas)",
          "value": 0.413
        },
        {
          "type": "R(pim)",
          "value": 0.153
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [5.300,4.920],
      "number_observations_unique": 253,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "R(meas)",
          "value": 0.281
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [5.830,5.300],
      "number_observations_unique": 257,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.164
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [6.670,5.830],
      "number_observations_unique": 269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [8.400,6.670],
      "number_observations_unique": 273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.400],
      "number_observations_unique": 263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 7.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.210
High resolution limit [Å] 3.100 8.400 3.150
R(merge) 0.1150 0.0570 0.2390
R(meas) 0.1250 0.0610 0.2620
R(pim) 0.0470 0.0230 0.1040
CC(1/2) 0.997 0.995 0.978
Completeness [%] 81.8 97.4 56.2
Multiplicity 6.1 7.4 4.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.400 0.0570 0.0610 0.0230 0.995 97.4 7.4
8.400-6.670 0.0710 0.0760 0.0270 0.998 100.0 7.8
6.670-5.830 0.1250 0.1340 0.0480 0.995 100.0 7.8
5.830-5.300 0.1530 0.1640 0.0590 0.993 100.0 7.7
5.300-4.920 0.2620 0.2810 0.1020 0.981 100.0 7.5
4.920-4.630 0.3830 0.4130 0.1530 0.964 100.0 7.2
4.630-4.400 0.6610 0.7150 0.2680 0.867 99.6 6.7
4.400-4.210 0.5700 0.6180 0.2350 0.846 98.8 6.2
4.210-4.040 0.6680 0.7250 0.2770 0.810 92.7 6.0
4.040-3.910 0.8180 0.8870 0.3390 0.857 88.1 5.7
3.910-3.780 0.8900 0.9660 0.3700 0.808 77.2 5.7
3.780-3.680 0.8310 0.9040 0.3490 0.808 79.8 5.4
3.680-3.580 0.7730 0.8450 0.3330 0.762 73.6 5.1
3.580-3.490 0.6720 0.7320 0.2850 0.840 69.5 5.1
3.490-3.410 0.6570 0.7160 0.2800 0.840 67.6 5.1
3.410-3.340 0.2700 0.2950 0.1170 0.983 63.0 4.5
3.340-3.270 0.2580 0.2820 0.1120 0.958 64.6 4.6
3.270-3.210 0.2630 0.2890 0.1170 0.984 57.7 3.8
3.210-3.150 0.2390 0.2620 0.1040 0.978 56.2 4.4
3.150-3.100 0.6170 0.6760 0.2680 0.861 50.0 4.0