Data quality metrics extracted from 5tpp.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": "16bb6597545038e1ad592c1e10a03d00",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 135.114,
    "b": 68.798,
    "c": 59.463,
    "alpha": 90.00,
    "beta": 113.21,
    "gamma": 90.00
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.956,1.850],
    "number_observations": 126544,
    "number_observations_unique": 42441,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "R(meas)",
        "value": 0.153
      },
      {
        "type": "R(pim)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 5.000
      },
      {
        "type": "Completeness",
        "value": 97.100
      },
      {
        "type": "Redundancy",
        "value": 3.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.880,1.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.560
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 2.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.546
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.880],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.530
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.610
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.920],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.658
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.950],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.702
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.990],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.751
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.040],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.781
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.080],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.850
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.190],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.871
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.260],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.874
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.330],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.898
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.410],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.892
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.510],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.760],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.940],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.480],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [5.020,3.990],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.020],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 44.956 50.000 1.920
High resolution limit [Å] 1.850 5.020 1.880
R(merge) 0.1280 0.0870 0.5300
R(meas) 0.1530 - -
R(pim) 0.0820 - -
CC(1/2) - 0.984 0.610
Completeness [%] 97.1 94.1 95.1
Multiplicity 3.0 3.3 2.4


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

Resolution [Å] R(merge) CC(1/2) Completeness [%] Multiplicity
50.000-5.020 0.0870 0.984 94.1 3.3
5.020-3.990 0.0880 0.980 95.5 3.1
3.990-3.480 0.1020 0.975 97.3 3.3
3.480-3.160 0.1140 0.968 95.7 3.1
3.160-2.940 0.1340 0.958 98.0 3.2
2.940-2.760 0.1490 0.952 98.7 3.3
2.760-2.630 0.1730 0.931 97.8 3.2
2.630-2.510 0.1920 0.935 98.1 3.2
2.510-2.410 0.2220 0.892 97.5 3.0
2.410-2.330 0.2400 0.898 98.5 3.1
2.330-2.260 0.2650 0.874 99.1 3.2
2.260-2.190 0.2740 0.871 98.8 3.1
2.190-2.140 0.2990 0.850 97.8 3.1
2.140-2.080 0.3380 0.830 98.9 3.1
2.080-2.040 0.3580 0.781 97.6 2.7
2.040-1.990 0.3920 0.751 98.2 2.7
1.990-1.950 0.4400 0.702 97.7 2.7
1.950-1.920 0.4890 0.658 97.4 2.6
1.920-1.880 0.5300 0.610 95.1 2.4
1.880-1.850 0.5600 0.546 90.3 2.1