Data quality metrics extracted from 4ylr.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": "d469f61ab6142c1f945f0d7db93f534d",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 78.548,
    "b": 121.762,
    "c": 129.858,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.550],
    "number_observations": 106539,
    "number_observations_unique": 19556,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.124
      },
      {
        "type": "R(meas)",
        "value": 0.137
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 7.800
      },
      {
        "type": "Completeness",
        "value": 93.000
      },
      {
        "type": "Redundancy",
        "value": 5.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.550],
      "number_observations_unique": 815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "R(meas)",
          "value": 0.549
        },
        {
          "type": "R(pim)",
          "value": 0.256
        },
        {
          "type": "Completeness",
          "value": 79.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.859
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "R(meas)",
          "value": 0.515
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 82.300
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "R(meas)",
          "value": 0.511
        },
        {
          "type": "R(pim)",
          "value": 0.231
        },
        {
          "type": "Completeness",
          "value": 86.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.497
        },
        {
          "type": "R(meas)",
          "value": 0.555
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.922
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.750],
      "number_observations_unique": 983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "R(meas)",
          "value": 0.504
        },
        {
          "type": "R(pim)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.810],
      "number_observations_unique": 963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "R(meas)",
          "value": 0.466
        },
        {
          "type": "R(pim)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.870],
      "number_observations_unique": 988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "R(meas)",
          "value": 0.465
        },
        {
          "type": "R(pim)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.940],
      "number_observations_unique": 1010,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "R(meas)",
          "value": 0.392
        },
        {
          "type": "R(pim)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.020],
      "number_observations_unique": 977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "R(meas)",
          "value": 0.315
        },
        {
          "type": "R(pim)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.110],
      "number_observations_unique": 1001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.210],
      "number_observations_unique": 1007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.236
        },
        {
          "type": "R(pim)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.330],
      "number_observations_unique": 997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.460],
      "number_observations_unique": 993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.620],
      "number_observations_unique": 1003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.810],
      "number_observations_unique": 999,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.360,4.050],
      "number_observations_unique": 991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.123
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [4.800,4.360],
      "number_observations_unique": 995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [5.490,4.800],
      "number_observations_unique": 991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [6.920,5.490],
      "number_observations_unique": 1010,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 93.400
        },
        {
          "type": "Redundancy",
          "value": 5.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.920],
      "number_observations_unique": 1026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 89.800
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.640
High resolution limit [Å] 2.550 6.920 2.590
R(merge) 0.1240 0.0660 0.4550
R(meas) 0.1370 0.0730 0.5150
R(pim) 0.0560 0.0290 0.2350
CC(1/2) - 0.994 0.917
Completeness [%] 93.0 89.8 82.3
Multiplicity 5.5 5.8 4.2


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-6.920 0.0660 0.0730 0.0290 0.994 89.8 5.8
6.920-5.490 0.0890 0.0980 0.0400 0.991 93.4 5.7
5.490-4.800 0.1040 0.1160 0.0480 0.978 94.0 5.9
4.800-4.360 0.1060 0.1170 0.0470 0.988 94.8 5.9
4.360-4.050 0.1110 0.1230 0.0510 0.984 94.7 5.8
4.050-3.810 0.1200 0.1320 0.0540 0.988 95.7 5.9
3.810-3.620 0.1380 0.1520 0.0630 0.979 96.3 5.9
3.620-3.460 0.1580 0.1750 0.0730 0.983 95.4 5.9
3.460-3.330 0.1880 0.2070 0.0840 0.981 96.0 6.0
3.330-3.210 0.2150 0.2360 0.0960 0.976 96.1 5.9
3.210-3.110 0.2640 0.2910 0.1180 0.974 96.6 5.9
3.110-3.020 0.2860 0.3150 0.1280 0.968 97.2 5.9
3.020-2.940 0.3570 0.3920 0.1590 0.959 96.1 5.7
2.940-2.870 0.4220 0.4650 0.1900 0.951 96.1 5.6
2.870-2.810 0.4210 0.4660 0.1940 0.948 95.6 5.4
2.810-2.750 0.4540 0.5040 0.2150 0.930 92.8 4.9
2.750-2.690 0.4970 0.5550 0.2410 0.922 90.4 4.7
2.690-2.640 0.4520 0.5110 0.2310 0.928 86.7 4.3
2.640-2.590 0.4550 0.5150 0.2350 0.917 82.3 4.2
2.590-2.550 0.4820 0.5490 0.2560 0.859 79.4 3.9