Data quality metrics extracted from 7jql.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": "c9bf6430a9ae7b964fada5e3c6b370bd",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 209.09,
    "b": 449.88,
    "c": 621.27,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [76.760,3.000],
    "number_observations": 5833725,
    "number_observations_unique": 1148853,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.262
      },
      {
        "type": "R(meas)",
        "value": 0.293
      },
      {
        "type": "I/SigI",
        "value": 5.380
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 5.078
      },
      {
        "type": "CC(1/2)",
        "value": 0.991
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.080,3.000],
      "number_observations": 426726,
      "number_observations_unique": 84775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.518
        },
        {
          "type": "R(meas)",
          "value": 1.697
        },
        {
          "type": "I/SigI",
          "value": 1.010
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.178
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.080],
      "number_observations": 407789,
      "number_observations_unique": 82761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.160
        },
        {
          "type": "R(meas)",
          "value": 1.301
        },
        {
          "type": "I/SigI",
          "value": 1.310
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.927
        },
        {
          "type": "CC(1/2)",
          "value": 0.239
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.160],
      "number_observations": 366947,
      "number_observations_unique": 80124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.917
        },
        {
          "type": "R(meas)",
          "value": 1.038
        },
        {
          "type": "I/SigI",
          "value": 1.600
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.580
        },
        {
          "type": "CC(1/2)",
          "value": 0.318
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.250],
      "number_observations": 386969,
      "number_observations_unique": 77449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.790
        },
        {
          "type": "R(meas)",
          "value": 0.884
        },
        {
          "type": "I/SigI",
          "value": 2.010
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.996
        },
        {
          "type": "CC(1/2)",
          "value": 0.442
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.350],
      "number_observations": 402990,
      "number_observations_unique": 75733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.719
        },
        {
          "type": "R(meas)",
          "value": 0.798
        },
        {
          "type": "I/SigI",
          "value": 2.340
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.321
        },
        {
          "type": "CC(1/2)",
          "value": 0.533
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.460],
      "number_observations": 390433,
      "number_observations_unique": 73300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.623
        },
        {
          "type": "R(meas)",
          "value": 0.692
        },
        {
          "type": "I/SigI",
          "value": 2.740
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.327
        },
        {
          "type": "CC(1/2)",
          "value": 0.607
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.590],
      "number_observations": 372789,
      "number_observations_unique": 70808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.513
        },
        {
          "type": "R(meas)",
          "value": 0.571
        },
        {
          "type": "I/SigI",
          "value": 3.340
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.265
        },
        {
          "type": "CC(1/2)",
          "value": 0.698
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.720],
      "number_observations": 350532,
      "number_observations_unique": 68062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.431
        },
        {
          "type": "R(meas)",
          "value": 0.481
        },
        {
          "type": "I/SigI",
          "value": 3.980
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.150
        },
        {
          "type": "CC(1/2)",
          "value": 0.766
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.870],
      "number_observations": 340632,
      "number_observations_unique": 65335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.370
        },
        {
          "type": "R(meas)",
          "value": 0.412
        },
        {
          "type": "I/SigI",
          "value": 4.730
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.214
        },
        {
          "type": "CC(1/2)",
          "value": 0.821
        }
      ]
    },
    {
      "resolution_limits": [4.240,4.050],
      "number_observations": 323534,
      "number_observations_unique": 62544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.322
        },
        {
          "type": "R(meas)",
          "value": 0.359
        },
        {
          "type": "I/SigI",
          "value": 5.450
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.173
        },
        {
          "type": "CC(1/2)",
          "value": 0.858
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.240],
      "number_observations": 300003,
      "number_observations_unique": 59353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.275
        },
        {
          "type": "R(meas)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 6.340
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.055
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.470],
      "number_observations": 263242,
      "number_observations_unique": 56084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 4.694
        },
        {
          "type": "CC(1/2)",
          "value": 0.910
        }
      ]
    },
    {
      "resolution_limits": [5.070,4.740],
      "number_observations": 258549,
      "number_observations_unique": 52250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 8.050
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.948
        },
        {
          "type": "CC(1/2)",
          "value": 0.932
        }
      ]
    },
    {
      "resolution_limits": [5.480,5.070],
      "number_observations": 263843,
      "number_observations_unique": 49367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 9.450
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.345
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.480],
      "number_observations": 240260,
      "number_observations_unique": 45461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 10.150
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.285
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [6.710,6.000],
      "number_observations": 213339,
      "number_observations_unique": 41163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 10.480
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.183
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [7.750,6.710],
      "number_observations": 188651,
      "number_observations_unique": 36504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 12.380
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.168
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [9.490,7.750],
      "number_observations": 142998,
      "number_observations_unique": 30485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 14.200
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.691
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [13.420,9.490],
      "number_observations": 125237,
      "number_observations_unique": 23880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 5.244
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [76.760,13.420],
      "number_observations": 68262,
      "number_observations_unique": 13415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 20.870
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 5.088
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 76.760 76.760 3.160
High resolution limit [Å] 3.000 13.420 3.080
R(merge) 0.2620 0.0480 1.1600
R(meas) 0.2930 0.0530 1.3010
CC(1/2) 0.991 0.996 0.239
Completeness [%] 99.5 97.6 99.9
Multiplicity 6.1 6.1 4.9


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
76.760-13.420 0.0480 0.0530 0.996 97.6 6.1
13.420-9.490 0.0650 0.0730 0.994 98.5 5.2
9.490-7.750 0.0920 0.1040 0.987 98.1 4.7
7.750-6.710 0.1240 0.1390 0.979 99.6 5.2
6.710-6.000 0.1570 0.1760 0.963 99.5 5.2
6.000-5.480 0.1710 0.1910 0.956 99.6 5.3
5.480-5.070 0.1900 0.2120 0.946 99.6 5.3
5.070-4.740 0.2110 0.2370 0.932 98.4 4.9
4.740-4.470 0.2340 0.2640 0.910 99.2 4.7
4.470-4.240 0.2750 0.3080 0.891 99.4 6.1
4.240-4.050 0.3220 0.3590 0.858 99.8 5.2
4.050-3.870 0.3700 0.4120 0.821 99.8 5.2
3.870-3.720 0.4310 0.4810 0.766 99.6 5.2
3.720-3.590 0.5130 0.5710 0.698 99.8 5.3
3.590-3.460 0.6230 0.6920 0.607 99.8 5.3
3.460-3.350 0.7190 0.7980 0.533 99.8 5.3
3.350-3.250 0.7900 0.8840 0.442 98.9 5.0
3.250-3.160 0.9170 1.0380 0.318 99.4 4.6
3.160-3.080 1.1600 1.3010 0.239 99.9 4.9
3.080-3.000 1.5180 1.6970 0.178 99.7 5.0