Data quality metrics extracted from 5u4f.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": "ef20a4c4a4adc154b6e91b2bbd66e630",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 42.920,
    "b": 85.223,
    "c": 63.942,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.23980],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.5,1.5],
    "number_observations_unique": 38097,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.082
      },
      {
        "type": "I/SigI",
        "value": 14.7
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "Redundancy",
        "value": 6.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.530,1.500],
      "number_observations_unique": 1877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.550],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.580],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [1.650,1.620],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.650],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.690],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.730],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.830],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.890],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.040],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.240],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.560],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.820],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.230],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.070],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 38.500 50.000 1.550
High resolution limit [Å] 1.500 4.070 1.530
R(merge) 0.0820 0.1190 0.3570
CC(1/2) - 0.971 0.928
Completeness [%] 99.5 98.9 99.7
Multiplicity 6.0 6.5 6.1


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

Resolution [Å] R(merge) CC(1/2) Completeness [%] Multiplicity
50.000-4.070 0.1190 0.971 98.9 6.5
4.070-3.230 0.0570 0.991 99.8 6.5
3.230-2.820 0.0510 0.995 97.6 4.7
2.820-2.560 0.0570 0.996 99.8 5.8
2.560-2.380 0.0580 0.997 99.9 6.4
2.380-2.240 0.0570 0.997 99.6 6.3
2.240-2.130 0.0620 0.997 99.7 6.4
2.130-2.040 0.0670 0.997 99.6 6.5
2.040-1.960 0.0740 0.996 100.0 6.5
1.960-1.890 0.0810 0.995 99.9 6.5
1.890-1.830 0.0970 0.991 99.2 5.1
1.830-1.780 0.1170 0.986 98.8 4.8
1.780-1.730 0.1400 0.985 99.5 5.6
1.730-1.690 0.1670 0.982 99.5 5.9
1.690-1.650 0.1970 0.974 99.5 5.9
1.650-1.620 0.2230 0.972 99.5 6.0
1.620-1.580 0.2580 0.969 99.5 6.1
1.580-1.550 0.3040 0.949 99.6 6.1
1.550-1.530 0.3570 0.928 99.7 6.1
1.530-1.500 0.4270 0.923 99.6 6.1