Data quality metrics extracted from 5t89.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": "30be82c348b9bcb6aa5c01b5edb37781",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 166.71,
    "b": 123.09,
    "c": 167.37,
    "alpha": 90.00,
    "beta": 109.56,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,4.000],
    "number_observations_unique": 26988,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.180
      },
      {
        "type": "I/SigI",
        "value": 9.530
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 6.9
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.100,4.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.002
        },
        {
          "type": "I/SigI",
          "value": 1.180
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.549
        }
      ]
    },
    {
      "resolution_limits": [4.220,4.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.523
        },
        {
          "type": "I/SigI",
          "value": 1.520
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.684
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.220],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.004
        },
        {
          "type": "I/SigI",
          "value": 2.280
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.848
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.340],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.793
        },
        {
          "type": "I/SigI",
          "value": 2.750
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.877
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.470],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.614
        },
        {
          "type": "I/SigI",
          "value": 3.350
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.925
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.620],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.494
        },
        {
          "type": "I/SigI",
          "value": 4.010
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.925
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "I/SigI",
          "value": 4.710
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "I/SigI",
          "value": 5.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [5.390,5.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 6.150
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [5.660,5.390],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 6.770
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [5.960,5.660],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 7.280
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "I/SigI",
          "value": 7.070
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [6.760,6.320],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "I/SigI",
          "value": 9.110
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [7.300,6.760],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 13.490
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [8.000,7.300],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 18.160
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [8.940,8.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 25.030
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [10.330,8.940],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 34.530
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [12.650,10.330],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 42.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [17.890,12.650],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 46.290
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50,17.890],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 52.150
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 4.220
High resolution limit [Å] 4.000 17.890 4.100
R(merge) 0.1800 0.0260 1.5230
CC(1/2) 0.998 0.999 0.684
Completeness [%] 99.5 94.0 99.3
Multiplicity 6.9 - -


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

Resolution [Å] R(merge) CC(1/2) Completeness [%]
50.000-17.890 0.0260 0.999 94.0
17.890-12.650 0.0350 0.999 99.1
12.650-10.330 0.0360 0.999 100.0
10.330-8.940 0.0420 0.998 99.8
8.940-8.000 0.0610 0.998 99.9
8.000-7.300 0.0980 0.996 99.3
7.300-6.760 0.1380 0.994 99.3
6.760-6.320 0.2200 0.987 99.5
6.320-5.960 0.3040 0.970 99.8
5.960-5.660 0.2950 0.973 99.5
5.660-5.390 0.3160 0.971 99.6
5.390-5.160 0.3650 0.966 99.6
5.160-4.960 0.3820 0.957 100.0
4.960-4.780 0.4400 0.939 99.2
4.780-4.620 0.4940 0.925 99.5
4.620-4.470 0.6140 0.925 99.3
4.470-4.340 0.7930 0.877 99.4
4.340-4.220 1.0040 0.848 99.5
4.220-4.100 1.5230 0.684 99.3
4.100-4.000 2.0020 0.549 99.3