Data quality metrics extracted from 5b58.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": "24b46859c72cd236e5f9829760f57994",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 69.016,
    "b": 99.751,
    "c": 253.496,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.200],
    "number_observations": 111437,
    "number_observations_unique": 28840,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "R(meas)",
        "value": 0.105
      },
      {
        "type": "R(pim)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 7.100
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 3.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.260,3.200],
      "number_observations_unique": 1357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "R(meas)",
          "value": 0.539
        },
        {
          "type": "R(pim)",
          "value": 0.307
        },
        {
          "type": "Completeness",
          "value": 92.600
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.081
        }
      ]
    },
    {
      "resolution_limits": [3.310,3.260],
      "number_observations_unique": 1352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "R(meas)",
          "value": 0.517
        },
        {
          "type": "R(pim)",
          "value": 0.293
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.101
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.310],
      "number_observations_unique": 1358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.399
        },
        {
          "type": "R(meas)",
          "value": 0.484
        },
        {
          "type": "R(pim)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 2.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.193
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.380],
      "number_observations_unique": 1422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.452
        },
        {
          "type": "R(pim)",
          "value": 0.244
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.318
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.450],
      "number_observations_unique": 1371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "R(meas)",
          "value": 0.443
        },
        {
          "type": "R(pim)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.381
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.520],
      "number_observations_unique": 1425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "R(meas)",
          "value": 0.391
        },
        {
          "type": "R(pim)",
          "value": 0.203
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.512
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.600],
      "number_observations_unique": 1429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.366
        },
        {
          "type": "R(pim)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.603
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.690],
      "number_observations_unique": 1401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "R(meas)",
          "value": 0.353
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.658
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.790],
      "number_observations_unique": 1413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "R(meas)",
          "value": 0.335
        },
        {
          "type": "R(pim)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.742
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.910],
      "number_observations_unique": 1450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "R(meas)",
          "value": 0.278
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.836
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.030],
      "number_observations_unique": 1427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.891
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.180],
      "number_observations_unique": 1449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [4.540,4.340],
      "number_observations_unique": 1440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.540],
      "number_observations_unique": 1476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.780],
      "number_observations_unique": 1453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.127
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [5.470,5.080],
      "number_observations_unique": 1478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [6.020,5.470],
      "number_observations_unique": 1483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [6.890,6.020],
      "number_observations_unique": 1509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [8.670,6.890],
      "number_observations_unique": 1544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.670],
      "number_observations_unique": 1603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "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 3.310
High resolution limit [Å] 3.200 8.670 3.260
R(merge) 0.0920 0.0450 0.4220
R(meas) 0.1050 0.0490 0.5170
R(pim) 0.0480 0.0200 0.2930
CC(1/2) - 0.997 0.101
Completeness [%] 96.9 97.2 93.2
Multiplicity 3.9 5.9 2.6


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.670 0.0450 0.0490 0.0200 0.997 97.2 5.9
8.670-6.890 0.0530 0.0590 0.0240 0.997 99.4 5.3
6.890-6.020 0.0810 0.0910 0.0400 0.986 98.8 4.7
6.020-5.470 0.1020 0.1150 0.0510 0.974 99.0 4.4
5.470-5.080 0.1030 0.1160 0.0510 0.979 97.9 4.5
5.080-4.780 0.1130 0.1270 0.0580 0.971 98.2 4.3
4.780-4.540 0.1210 0.1350 0.0610 0.970 98.9 4.5
4.540-4.340 0.1440 0.1620 0.0740 0.951 98.2 4.3
4.340-4.180 0.1690 0.1920 0.0890 0.941 98.0 4.1
4.180-4.030 0.2030 0.2330 0.1110 0.891 97.7 3.9
4.030-3.910 0.2390 0.2780 0.1380 0.836 97.4 3.6
3.910-3.790 0.2860 0.3350 0.1700 0.742 96.2 3.4
3.790-3.690 0.3010 0.3530 0.1790 0.658 96.2 3.4
3.690-3.600 0.3110 0.3660 0.1870 0.603 96.8 3.3
3.600-3.520 0.3310 0.3910 0.2030 0.512 96.3 3.2
3.520-3.450 0.3690 0.4430 0.2380 0.381 95.6 3.0
3.450-3.380 0.3770 0.4520 0.2440 0.318 95.4 2.9
3.380-3.310 0.3990 0.4840 0.2670 0.193 93.6 2.8
3.310-3.260 0.4220 0.5170 0.2930 0.101 93.2 2.6
3.260-3.200 0.4380 0.5390 0.3070 0.081 92.6 2.5