Data quality metrics extracted from 7y4x.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": "88109a6868e205799fdb582b056e9784",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 92.530,
    "b": 92.530,
    "c": 69.884,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97855],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.95],
    "number_observations": 164824,
    "number_observations_unique": 6793,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.209
      },
      {
        "type": "R(meas)",
        "value": 0.214
      },
      {
        "type": "R(pim)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 4.5
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 24.3
      },
      {
        "type": "CC(1/2)",
        "value": 0.965
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.00,2.95],
      "number_observations_unique": 329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.420
        },
        {
          "type": "R(meas)",
          "value": 1.462
        },
        {
          "type": "R(pim)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 17.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.741
        }
      ]
    },
    {
      "resolution_limits": [3.06,3.00],
      "number_observations_unique": 328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.173
        },
        {
          "type": "R(meas)",
          "value": 1.207
        },
        {
          "type": "R(pim)",
          "value": 0.278
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 18.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.847
        }
      ]
    },
    {
      "resolution_limits": [3.11,3.06],
      "number_observations_unique": 327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.091
        },
        {
          "type": "R(meas)",
          "value": 1.117
        },
        {
          "type": "R(pim)",
          "value": 0.237
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 21.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [3.18,3.11],
      "number_observations_unique": 333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.053
        },
        {
          "type": "R(meas)",
          "value": 1.075
        },
        {
          "type": "R(pim)",
          "value": 0.213
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 24.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.18],
      "number_observations_unique": 318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.830
        },
        {
          "type": "R(meas)",
          "value": 0.846
        },
        {
          "type": "R(pim)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 25.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.933
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.25],
      "number_observations_unique": 336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.737
        },
        {
          "type": "R(meas)",
          "value": 0.752
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 25.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.41,3.32],
      "number_observations_unique": 341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.700
        },
        {
          "type": "R(meas)",
          "value": 0.714
        },
        {
          "type": "R(pim)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 26.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.41],
      "number_observations_unique": 323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "R(meas)",
          "value": 0.538
        },
        {
          "type": "R(pim)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 25.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.60,3.50],
      "number_observations_unique": 326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "R(meas)",
          "value": 0.430
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 26.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.72,3.60],
      "number_observations_unique": 348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(meas)",
          "value": 0.336
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 24.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.85,3.72],
      "number_observations_unique": 333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "R(meas)",
          "value": 0.277
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 24.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.85],
      "number_observations_unique": 331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "R(meas)",
          "value": 0.239
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 26.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.19,4.00],
      "number_observations_unique": 341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 26.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.41,4.19],
      "number_observations_unique": 336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 25.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.68,4.41],
      "number_observations_unique": 341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 25.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.04,4.68],
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 23.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.55,5.04],
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 26.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.35,5.55],
      "number_observations_unique": 358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 25.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [8.00,6.35],
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 23.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.00,8.00],
      "number_observations_unique": 403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.166
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 21.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.060
High resolution limit [Å] 2.950 8.000 3.000
R(merge) 0.2090 0.1620 1.1730
R(meas) 0.2140 0.1660 1.2070
R(pim) 0.0430 0.0350 0.2780
CC(1/2) 0.965 0.993 0.847
Completeness [%] 99.9 99.8 99.7
Multiplicity 24.3 21.6 18.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.000 0.1620 0.1660 0.0350 0.993 99.8 21.6
8.000-6.350 0.1240 0.1270 0.0260 0.997 100.0 23.0
6.350-5.550 0.1340 0.1360 0.0270 0.997 100.0 25.3
5.550-5.040 0.1340 0.1370 0.0260 0.994 100.0 26.2
5.040-4.680 0.1350 0.1380 0.0270 0.996 100.0 23.7
4.680-4.410 0.1440 0.1470 0.0290 0.996 100.0 25.7
4.410-4.190 0.1690 0.1720 0.0340 0.995 100.0 25.9
4.190-4.000 0.1880 0.1920 0.0370 0.995 100.0 26.5
4.000-3.850 0.2350 0.2390 0.0460 0.993 100.0 26.7
3.850-3.720 0.2720 0.2770 0.0550 0.992 100.0 24.5
3.720-3.600 0.3290 0.3360 0.0670 0.988 100.0 24.4
3.600-3.500 0.4210 0.4300 0.0840 0.980 100.0 26.0
3.500-3.410 0.5270 0.5380 0.1040 0.976 100.0 25.8
3.410-3.320 0.7000 0.7140 0.1370 0.962 100.0 26.6
3.320-3.250 0.7370 0.7520 0.1460 0.951 100.0 25.8
3.250-3.180 0.8300 0.8460 0.1650 0.933 100.0 25.8
3.180-3.110 1.0530 1.0750 0.2130 0.929 100.0 24.6
3.110-3.060 1.0910 1.1170 0.2370 0.895 99.7 21.7
3.060-3.000 1.1730 1.2070 0.2780 0.847 99.7 18.4
3.000-2.950 1.4200 1.4620 0.3450 0.741 99.4 17.4