Data quality metrics extracted from 7n8r.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": "14efecc902052be945ee5efb40e0f9a8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 15.71,
    "b": 9.40,
    "c": 23.26,
    "alpha": 90.00,
    "beta": 108.52,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [22.060,1.200],
    "number_observations": 8482,
    "number_observations_unique": 2137,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.186
      },
      {
        "type": "R(meas)",
        "value": 0.215
      },
      {
        "type": "I/SigI",
        "value": 5.430
      },
      {
        "type": "Completeness",
        "value": 98.800
      },
      {
        "type": "Redundancy",
        "value": 3.969
      },
      {
        "type": "CC(1/2)",
        "value": 0.972
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.230,1.200],
      "number_observations_unique": 143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "R(meas)",
          "value": 0.454
        },
        {
          "type": "I/SigI",
          "value": 2.630
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.133
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [1.260,1.230],
      "number_observations_unique": 149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.399
        },
        {
          "type": "R(meas)",
          "value": 0.475
        },
        {
          "type": "I/SigI",
          "value": 3.030
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.443
        },
        {
          "type": "CC(1/2)",
          "value": 0.865
        }
      ]
    },
    {
      "resolution_limits": [1.300,1.260],
      "number_observations_unique": 152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.426
        },
        {
          "type": "I/SigI",
          "value": 3.630
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 3.954
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.300],
      "number_observations_unique": 142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 4.330
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.852
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [1.380,1.340],
      "number_observations_unique": 129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "R(meas)",
          "value": 0.328
        },
        {
          "type": "I/SigI",
          "value": 3.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.202
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.380],
      "number_observations_unique": 134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.239
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.430],
      "number_observations_unique": 132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.292
        },
        {
          "type": "I/SigI",
          "value": 4.690
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 3.909
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.490],
      "number_observations_unique": 135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(meas)",
          "value": 0.292
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.267
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.550],
      "number_observations_unique": 117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 5.500
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.085
        },
        {
          "type": "CC(1/2)",
          "value": 0.846
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.620],
      "number_observations_unique": 121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.213
        },
        {
          "type": "I/SigI",
          "value": 6.140
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.223
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.700],
      "number_observations_unique": 109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 6.230
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 4.174
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.790],
      "number_observations_unique": 105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.184
        },
        {
          "type": "I/SigI",
          "value": 6.990
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.900],
      "number_observations_unique": 103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 7.370
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.301
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.030],
      "number_observations_unique": 87,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "R(meas)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 7.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.126
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.190],
      "number_observations_unique": 89,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 7.680
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.966
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.400],
      "number_observations_unique": 80,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 7.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.113
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.680],
      "number_observations_unique": 75,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.180
        },
        {
          "type": "I/SigI",
          "value": 8.260
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.100],
      "number_observations_unique": 56,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 8.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.982
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [5.360,3.790],
      "number_observations_unique": 50,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 8.060
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 3.660
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [22.060,5.360],
      "number_observations_unique": 29,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.213
        },
        {
          "type": "I/SigI",
          "value": 7.720
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.310
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 22.060 22.060 1.260
High resolution limit [Å] 1.200 5.360 1.230
R(merge) 0.1860 0.1840 0.3990
R(meas) 0.2150 0.2130 0.4750
CC(1/2) 0.972 0.984 0.865
Completeness [%] 98.8 96.7 100.0
Multiplicity 4.0 3.3 3.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
22.060-5.360 0.1840 0.2130 0.984 96.7 3.3
5.360-3.790 0.1720 0.2000 0.972 92.6 3.7
3.790-3.100 0.1670 0.1960 0.971 100.0 4.0
3.100-2.680 0.1530 0.1800 0.931 100.0 4.0
2.680-2.400 0.1490 0.1730 0.988 100.0 4.1
2.400-2.190 0.1870 0.2140 0.971 98.9 4.0
2.190-2.030 0.1780 0.2030 0.974 100.0 4.1
2.030-1.900 0.1590 0.1800 0.985 98.1 4.3
1.900-1.790 0.1620 0.1840 0.985 99.1 4.2
1.790-1.700 0.1900 0.2170 0.975 99.1 4.2
1.700-1.620 0.1880 0.2130 0.972 99.2 4.2
1.620-1.550 0.2180 0.2610 0.846 100.0 5.1
1.550-1.490 0.2550 0.2920 0.908 98.5 4.3
1.490-1.430 0.2510 0.2920 0.883 100.0 3.9
1.430-1.380 0.2490 0.2850 0.948 98.5 4.2
1.380-1.340 0.2870 0.3280 0.949 100.0 4.2
1.340-1.300 0.2680 0.3100 0.937 100.0 3.9
1.300-1.260 0.3630 0.4260 0.914 95.0 4.0
1.260-1.230 0.3990 0.4750 0.865 100.0 3.4
1.230-1.200 0.3860 0.4540 0.915 92.3 3.1