Data quality metrics extracted from 6a4m.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": "d47e55abc0fbc3e105c4e614b4dc0dbf",
  "space_group_name": "P 62 2 2",
  "unit_cell": {
    "a": 133.050,
    "b": 133.050,
    "c": 90.227,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.600],
    "number_observations_unique": 15004,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.162
      },
      {
        "type": "R(meas)",
        "value": 0.164
      },
      {
        "type": "R(pim)",
        "value": 0.028
      },
      {
        "type": "I/SigI",
        "value": 2.900
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 33.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.640,2.600],
      "number_observations_unique": 722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.068
        },
        {
          "type": "R(meas)",
          "value": 1.083
        },
        {
          "type": "R(pim)",
          "value": 0.177
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.879
        },
        {
          "type": "R(meas)",
          "value": 0.891
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.690],
      "number_observations_unique": 735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.783
        },
        {
          "type": "R(meas)",
          "value": 0.794
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.740],
      "number_observations_unique": 728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.657
        },
        {
          "type": "R(meas)",
          "value": 0.667
        },
        {
          "type": "R(pim)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.800],
      "number_observations_unique": 731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.585
        },
        {
          "type": "R(meas)",
          "value": 0.593
        },
        {
          "type": "R(pim)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.860],
      "number_observations_unique": 745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "R(meas)",
          "value": 0.516
        },
        {
          "type": "R(pim)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.930],
      "number_observations_unique": 732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 34.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.080,3.000],
      "number_observations_unique": 738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "R(meas)",
          "value": 0.331
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 33.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.080],
      "number_observations_unique": 749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.289
        },
        {
          "type": "R(meas)",
          "value": 0.294
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 31.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.170],
      "number_observations_unique": 730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 30.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.280],
      "number_observations_unique": 746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.390],
      "number_observations_unique": 743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.184
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.530],
      "number_observations_unique": 741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 35.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.690],
      "number_observations_unique": 749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "R(pim)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 34.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.880],
      "number_observations_unique": 768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 34.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.450,4.130],
      "number_observations_unique": 752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.890,4.450],
      "number_observations_unique": 757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 29.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.600,4.890],
      "number_observations_unique": 769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.014
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 34.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [7.050,5.600],
      "number_observations_unique": 794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.050],
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.011
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 26.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.690
High resolution limit [Å] 2.600 7.050 2.640
R(merge) 0.1620 0.0640 0.8790
R(meas) 0.1640 0.0650 0.8910
R(pim) 0.0280 0.0110 0.1460
CC(1/2) - 0.999 0.956
Completeness [%] 99.8 98.0 100.0
Multiplicity 33.6 26.9 35.3


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-7.050 0.0640 0.0650 0.0110 0.999 98.0 26.9
7.050-5.600 0.0930 0.0950 0.0160 0.998 100.0 32.7
5.600-4.890 0.0820 0.0840 0.0140 0.999 99.9 34.4
4.890-4.450 0.0750 0.0770 0.0140 0.999 99.3 29.3
4.450-4.130 0.0930 0.0950 0.0160 0.998 100.0 32.7
4.130-3.880 0.1130 0.1150 0.0190 0.999 99.7 34.3
3.880-3.690 0.1260 0.1280 0.0210 0.999 100.0 34.8
3.690-3.530 0.1470 0.1490 0.0250 0.998 100.0 35.4
3.530-3.390 0.1810 0.1840 0.0300 0.997 100.0 35.9
3.390-3.280 0.2030 0.2060 0.0350 0.996 100.0 35.1
3.280-3.170 0.2270 0.2310 0.0410 0.995 99.7 30.4
3.170-3.080 0.2890 0.2940 0.0510 0.992 100.0 31.7
3.080-3.000 0.3260 0.3310 0.0560 0.993 100.0 33.9
3.000-2.930 0.4380 0.4450 0.0740 0.985 100.0 34.6
2.930-2.860 0.5090 0.5160 0.0850 0.984 100.0 35.0
2.860-2.800 0.5850 0.5930 0.0980 0.978 100.0 35.2
2.800-2.740 0.6570 0.6670 0.1100 0.962 100.0 35.1
2.740-2.690 0.7830 0.7940 0.1310 0.971 100.0 35.4
2.690-2.640 0.8790 0.8910 0.1460 0.956 100.0 35.3
2.640-2.600 1.0680 1.0830 0.1770 0.919 100.0 35.6