Data quality metrics extracted from 5c0c.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": "f5a3c906c50c7e55d2590d8f50274526",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 43.92,
    "b": 100.37,
    "c": 122.73,
    "alpha": 96.90,
    "beta": 98.02,
    "gamma": 96.07
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [120.384,1.970],
    "number_observations": 276077,
    "number_observations_unique": 139923,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "R(meas)",
        "value": 0.060
      },
      {
        "type": "R(pim)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 97.400
      },
      {
        "type": "Redundancy",
        "value": 2.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.030,1.970],
      "number_observations": 20111,
      "number_observations_unique": 10178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "R(pim)",
          "value": 0.380
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.030],
      "number_observations": 18732,
      "number_observations_unique": 10036,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(pim)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.080],
      "number_observations": 19251,
      "number_observations_unique": 9662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(pim)",
          "value": 0.236
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.140],
      "number_observations": 18027,
      "number_observations_unique": 9490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 5.100
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.210],
      "number_observations": 18489,
      "number_observations_unique": 9154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(pim)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 6.300
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.280],
      "number_observations": 17992,
      "number_observations_unique": 8878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 7.400
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations": 17361,
      "number_observations_unique": 8672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 8.600
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.450],
      "number_observations": 16463,
      "number_observations_unique": 8217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 10.400
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.550],
      "number_observations": 15025,
      "number_observations_unique": 7992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 10.500
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.660],
      "number_observations": 15287,
      "number_observations_unique": 7618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 12.200
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.790],
      "number_observations": 14263,
      "number_observations_unique": 7366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 12.800
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.940],
      "number_observations": 14191,
      "number_observations_unique": 6900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 13.200
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.120],
      "number_observations": 13206,
      "number_observations_unique": 6466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 14.100
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.340],
      "number_observations": 11932,
      "number_observations_unique": 6031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 14.500
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.600],
      "number_observations": 10584,
      "number_observations_unique": 5542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 16.900
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [4.410,3.950],
      "number_observations": 9715,
      "number_observations_unique": 5068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 17.500
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.410],
      "number_observations": 9122,
      "number_observations_unique": 4394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 19.300
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    },
    {
      "resolution_limits": [6.240,5.100],
      "number_observations": 7583,
      "number_observations_unique": 3801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 15.200
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [8.830,6.240],
      "number_observations": 5513,
      "number_observations_unique": 2899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 14.900
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [120.384,8.830],
      "number_observations": 3230,
      "number_observations_unique": 1559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(pim)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 14.100
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 2.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 120.384 120.384 2.080
High resolution limit [Å] 1.970 8.830 2.030
R(merge) 0.0480 0.0410 0.2430
R(meas) 0.0600 - -
R(pim) 0.0400 0.0250 0.3090
Completeness [%] 97.4 98.0 96.5
Multiplicity 2.0 2.1 1.9


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

Resolution [Å] R(merge) R(pim) Completeness [%] Multiplicity
120.384-8.830 0.0410 0.0250 98.0 2.1
8.830-6.240 0.0440 0.0300 99.1 1.9
6.240-5.100 0.0400 0.0280 98.8 2.0
5.100-4.410 0.0350 0.0240 98.5 2.1
4.410-3.950 0.0360 0.0280 98.9 1.9
3.950-3.600 0.0400 0.0330 98.0 1.9
3.600-3.340 0.0450 0.0350 98.4 2.0
3.340-3.120 0.0460 0.0380 98.3 2.0
3.120-2.940 0.0500 0.0430 98.5 2.1
2.940-2.790 0.0520 0.0520 98.3 1.9
2.790-2.660 0.0560 0.0630 97.7 2.0
2.660-2.550 0.0640 0.0720 97.9 1.9
2.550-2.450 0.0710 0.0820 97.2 2.0
2.450-2.360 0.0860 0.1050 97.3 2.0
2.360-2.280 0.1010 0.1260 96.7 2.0
2.280-2.210 0.1170 0.1460 97.0 2.0
2.210-2.140 0.1460 0.1920 96.6 1.9
2.140-2.080 0.1880 0.2360 96.0 2.0
2.080-2.030 0.2430 0.3090 96.5 1.9
2.030-1.970 0.3240 0.3800 96.0 2.0