Data quality metrics extracted from 6i30.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": "fefcebfca619de385c181ba94bcf36a8",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 45.04,
    "b": 75.34,
    "c": 100.62,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [21.962,2.210],
    "number_observations_unique": 17758,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.183
      },
      {
        "type": "R(meas)",
        "value": 0.197
      },
      {
        "type": "I/SigI",
        "value": 9.390
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.990
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.270,2.210],
      "number_observations_unique": 2476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.774
        },
        {
          "type": "R(meas)",
          "value": 0.836
        },
        {
          "type": "I/SigI",
          "value": 2.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.981
        },
        {
          "type": "CC(1/2)",
          "value": 0.394
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.270],
      "number_observations_unique": 2392,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.734
        },
        {
          "type": "R(meas)",
          "value": 0.792
        },
        {
          "type": "I/SigI",
          "value": 2.890
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.127
        },
        {
          "type": "CC(1/2)",
          "value": 0.483
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.330],
      "number_observations_unique": 2320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.620
        },
        {
          "type": "R(meas)",
          "value": 0.669
        },
        {
          "type": "I/SigI",
          "value": 3.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.113
        },
        {
          "type": "CC(1/2)",
          "value": 0.620
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.400],
      "number_observations_unique": 2236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.638
        },
        {
          "type": "R(meas)",
          "value": 0.689
        },
        {
          "type": "I/SigI",
          "value": 3.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.014
        },
        {
          "type": "CC(1/2)",
          "value": 0.620
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.470],
      "number_observations_unique": 2203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.597
        },
        {
          "type": "R(meas)",
          "value": 0.647
        },
        {
          "type": "I/SigI",
          "value": 3.430
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.760
        },
        {
          "type": "CC(1/2)",
          "value": 0.707
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.550],
      "number_observations_unique": 2094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.523
        },
        {
          "type": "R(meas)",
          "value": 0.566
        },
        {
          "type": "I/SigI",
          "value": 3.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.841
        },
        {
          "type": "CC(1/2)",
          "value": 0.795
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.640],
      "number_observations_unique": 2067,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "R(meas)",
          "value": 0.482
        },
        {
          "type": "I/SigI",
          "value": 4.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.145
        },
        {
          "type": "CC(1/2)",
          "value": 0.856
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 1984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "R(meas)",
          "value": 0.423
        },
        {
          "type": "I/SigI",
          "value": 5.340
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.956
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 1879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.340
        },
        {
          "type": "R(meas)",
          "value": 0.368
        },
        {
          "type": "I/SigI",
          "value": 6.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.845
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.980],
      "number_observations_unique": 1780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "R(meas)",
          "value": 0.311
        },
        {
          "type": "I/SigI",
          "value": 7.390
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.254
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.130],
      "number_observations_unique": 1718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.232
        },
        {
          "type": "R(meas)",
          "value": 0.250
        },
        {
          "type": "I/SigI",
          "value": 8.980
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.201
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.290],
      "number_observations_unique": 1641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "R(meas)",
          "value": 0.183
        },
        {
          "type": "I/SigI",
          "value": 11.650
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.953
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.490],
      "number_observations_unique": 1496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 14.720
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 6.612
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.740],
      "number_observations_unique": 1425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 18.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.059
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.420,4.040],
      "number_observations_unique": 1295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 21.590
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.940,4.420],
      "number_observations_unique": 1183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 26.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.128
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.710,4.940],
      "number_observations_unique": 1030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 24.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.135
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.990,5.710],
      "number_observations_unique": 893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 21.790
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [9.880,6.990],
      "number_observations_unique": 674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 32.400
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.043
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [21.962,9.880],
      "number_observations_unique": 349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 39.120
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 7.189
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 21.962 21.962 2.330
High resolution limit [Å] 2.210 9.880 2.270
R(merge) 0.1830 0.0320 0.7340
R(meas) 0.1970 0.0340 0.7920
CC(1/2) 0.995 0.999 0.483
Completeness [%] 99.8 90.9 100.0
Multiplicity 7.0 7.2 7.1


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
21.962-9.880 0.0320 0.0340 0.999 90.9 7.2
9.880-6.990 0.0430 0.0460 0.999 99.7 7.0
6.990-5.710 0.0740 0.0800 0.997 99.9 6.8
5.710-4.940 0.0650 0.0700 0.998 100.0 7.1
4.940-4.420 0.0670 0.0730 0.997 100.0 7.1
4.420-4.040 0.0780 0.0850 0.997 99.8 6.7
4.040-3.740 0.0990 0.1060 0.995 100.0 8.1
3.740-3.490 0.1270 0.1380 0.991 99.3 6.6
3.490-3.290 0.1700 0.1830 0.987 100.0 7.0
3.290-3.130 0.2320 0.2500 0.975 100.0 7.2
3.130-2.980 0.2890 0.3110 0.959 99.9 7.3
2.980-2.850 0.3400 0.3680 0.941 100.0 6.8
2.850-2.740 0.3910 0.4230 0.894 100.0 7.0
2.740-2.640 0.4470 0.4820 0.856 100.0 7.1
2.640-2.550 0.5230 0.5660 0.795 100.0 6.8
2.550-2.470 0.5970 0.6470 0.707 99.9 6.8
2.470-2.400 0.6380 0.6890 0.620 100.0 7.0
2.400-2.330 0.6200 0.6690 0.620 100.0 7.1
2.330-2.270 0.7340 0.7920 0.483 100.0 7.1
2.270-2.210 0.7740 0.8360 0.394 100.0 7.0