Data quality metrics extracted from 8pnl.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": "1388f08e8d443127edd90b95b0659811",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.78,
    "b": 160.70,
    "c": 82.96,
    "alpha": 90.00,
    "beta": 109.01,
    "gamma": 90.00
  },
  "wavelengths": [0.99900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.70,2.7],
    "number_observations_unique": 39032,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.095
      },
      {
        "type": "R(meas)",
        "value": 0.107
      },
      {
        "type": "I/SigI",
        "value": 8.77
      },
      {
        "type": "Completeness",
        "value": 99.3
      },
      {
        "type": "Redundancy",
        "value": 4.65
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.77,2.70],
      "number_observations_unique": 2911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.638
        },
        {
          "type": "R(meas)",
          "value": 1.838
        },
        {
          "type": "CC(1/2)",
          "value": 0.347
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.77],
      "number_observations_unique": 2802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.345
        },
        {
          "type": "R(meas)",
          "value": 1.509
        },
        {
          "type": "CC(1/2)",
          "value": 0.416
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.85],
      "number_observations_unique": 2731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.996
        },
        {
          "type": "R(meas)",
          "value": 1.12
        },
        {
          "type": "CC(1/2)",
          "value": 0.561
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.93],
      "number_observations_unique": 2693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.848
        },
        {
          "type": "R(meas)",
          "value": 0.954
        },
        {
          "type": "CC(1/2)",
          "value": 0.656
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.02],
      "number_observations_unique": 2575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.66
        },
        {
          "type": "R(meas)",
          "value": 0.742
        },
        {
          "type": "CC(1/2)",
          "value": 0.763
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.12],
      "number_observations_unique": 2496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.52
        },
        {
          "type": "R(meas)",
          "value": 0.586
        },
        {
          "type": "CC(1/2)",
          "value": 0.822
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.23],
      "number_observations_unique": 2411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.363
        },
        {
          "type": "R(meas)",
          "value": 0.409
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [3.49,3.35],
      "number_observations_unique": 2318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.319
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [3.64,3.49],
      "number_observations_unique": 2213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.24
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [3.82,3.64],
      "number_observations_unique": 2089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.82],
      "number_observations_unique": 2013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.27,4.02],
      "number_observations_unique": 1898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.56,4.27],
      "number_observations_unique": 1784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.93,4.56],
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.4,4.93],
      "number_observations_unique": 1526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.04,5.40],
      "number_observations_unique": 1405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [6.97,6.04],
      "number_observations_unique": 1211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [8.54,6.97],
      "number_observations_unique": 1021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [12.07,8.54],
      "number_observations_unique": 811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50,12.07],
      "number_observations_unique": 440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 44.700 50.000 2.850
High resolution limit [Å] 2.700 12.070 2.770
R(merge) 0.0950 0.0260 1.3450
R(meas) 0.1070 0.0290 1.5090
CC(1/2) 0.999 0.999 0.416
Completeness [%] 99.3 - -
Multiplicity 4.7 - -


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

Resolution [Å] R(merge) R(meas) CC(1/2)
50.000-12.070 0.0260 0.0290 0.999
12.070-8.540 0.0270 0.0310 0.999
8.540-6.970 0.0360 0.0410 0.999
6.970-6.040 0.0550 0.0630 0.997
6.040-5.400 0.0720 0.0820 0.995
5.400-4.930 0.0670 0.0760 0.997
4.930-4.560 0.0660 0.0740 0.996
4.560-4.270 0.0760 0.0860 0.994
4.270-4.020 0.0910 0.1020 0.994
4.020-3.820 0.1180 0.1320 0.989
3.820-3.640 0.1540 0.1760 0.978
3.640-3.490 0.2110 0.2400 0.956
3.490-3.350 0.2820 0.3190 0.937
3.350-3.230 0.3630 0.4090 0.903
3.230-3.120 0.5200 0.5860 0.822
3.120-3.020 0.6600 0.7420 0.763
3.020-2.930 0.8480 0.9540 0.656
2.930-2.850 0.9960 1.1200 0.561
2.850-2.770 1.3450 1.5090 0.416
2.770-2.700 1.6380 1.8380 0.347