Data quality metrics extracted from 5y4e.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": "2c7976286a89deb3eb46a4b94996bda0",
  "space_group_name": "P 65 2 2",
  "unit_cell": {
    "a": 186.085,
    "b": 186.085,
    "c": 75.354,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.350],
    "number_observations": 130532,
    "number_observations_unique": 31971,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "R(meas)",
        "value": 0.126
      },
      {
        "type": "R(pim)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 7.500
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 4.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.390,2.350],
      "number_observations_unique": 1562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.893
        },
        {
          "type": "R(meas)",
          "value": 0.824
        },
        {
          "type": "R(pim)",
          "value": 0.521
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.721
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.390],
      "number_observations_unique": 1557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.710
        },
        {
          "type": "R(meas)",
          "value": 0.804
        },
        {
          "type": "R(pim)",
          "value": 0.413
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.760
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.430],
      "number_observations_unique": 1561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.694
        },
        {
          "type": "R(meas)",
          "value": 0.710
        },
        {
          "type": "R(pim)",
          "value": 0.402
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.783
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 1582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.613
        },
        {
          "type": "R(meas)",
          "value": 0.608
        },
        {
          "type": "R(pim)",
          "value": 0.354
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.802
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 1566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.525
        },
        {
          "type": "R(meas)",
          "value": 0.566
        },
        {
          "type": "R(pim)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.836
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.590],
      "number_observations_unique": 1566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "R(meas)",
          "value": 0.482
        },
        {
          "type": "R(pim)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.650],
      "number_observations_unique": 1558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.418
        },
        {
          "type": "R(meas)",
          "value": 0.440
        },
        {
          "type": "R(pim)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.710],
      "number_observations_unique": 1575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "R(meas)",
          "value": 0.398
        },
        {
          "type": "R(pim)",
          "value": 0.217
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.927
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.790],
      "number_observations_unique": 1577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.352
        },
        {
          "type": "R(pim)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.870],
      "number_observations_unique": 1577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "R(pim)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.960],
      "number_observations_unique": 1568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "R(pim)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.070],
      "number_observations_unique": 1575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.190],
      "number_observations_unique": 1591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.330],
      "number_observations_unique": 1578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.510],
      "number_observations_unique": 1595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.730],
      "number_observations_unique": 1599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.420,4.020],
      "number_observations_unique": 1646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.420],
      "number_observations_unique": 1663,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.370,5.060],
      "number_observations_unique": 1694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.370],
      "number_observations_unique": 1781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.430
High resolution limit [Å] 2.350 6.370 2.390
R(merge) 0.1140 0.0520 0.7100
R(meas) 0.1260 - 0.8040
R(pim) 0.0630 0.0260 0.4130
CC(1/2) - 0.997 0.760
Completeness [%] 97.5 97.6 96.5
Multiplicity 4.1 4.9 3.8


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.370 0.0520 - 0.0260 0.997 97.6 4.9
6.370-5.060 0.0750 0.0590 0.0370 0.996 99.8 5.0
5.060-4.420 0.0630 0.0840 0.0330 0.997 98.8 4.5
4.420-4.020 0.0650 0.0720 0.0360 0.996 98.9 4.2
4.020-3.730 0.0730 0.0750 0.0420 0.996 97.0 3.9
3.730-3.510 0.0880 0.0840 0.0500 0.994 96.8 3.9
3.510-3.330 0.1190 0.1010 0.0670 0.990 97.0 4.0
3.330-3.190 0.1460 0.1370 0.0820 0.980 97.2 4.0
3.190-3.070 0.1800 0.1680 0.1010 0.977 96.6 4.1
3.070-2.960 0.2200 0.2070 0.1240 0.963 96.8 4.0
2.960-2.870 0.3050 0.2530 0.1730 0.928 96.7 4.0
2.870-2.790 0.3460 0.3520 0.1950 0.935 97.7 4.0
2.790-2.710 0.3810 0.3980 0.2170 0.927 96.9 4.0
2.710-2.650 0.4180 0.4400 0.2380 0.907 97.1 3.9
2.650-2.590 0.4890 0.4820 0.2820 0.875 97.4 3.9
2.590-2.530 0.5250 0.5660 0.3030 0.836 97.1 3.9
2.530-2.480 0.6130 0.6080 0.3540 0.802 97.1 3.9
2.480-2.430 0.6940 0.7100 0.4020 0.783 97.9 3.8
2.430-2.390 0.7100 0.8040 0.4130 0.760 96.5 3.8
2.390-2.350 0.8930 0.8240 0.5210 0.721 97.9 3.8