Data quality metrics extracted from 5kra.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": "1fd17e08917d8b9b834f5027ab16dba5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 58.58,
    "b": 82.96,
    "c": 104.97,
    "alpha": 90.00,
    "beta": 101.12,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations": 128694,
    "number_observations_unique": 37877,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.072
      },
      {
        "type": "R(meas)",
        "value": 0.086
      },
      {
        "type": "R(pim)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 4.500
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.859
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.245
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 3.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "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 2.490
High resolution limit [Å] 2.400 6.510 2.440
R(merge) 0.0720 0.0320 0.4420
R(meas) 0.0860 - -
R(pim) 0.0460 - -
CC(1/2) - 0.999 0.869
Completeness [%] 98.0 97.2 96.4
Multiplicity 3.4 3.3 3.4


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

Resolution [Å] R(merge) CC(1/2) Completeness [%] Multiplicity
50.000-6.510 0.0320 0.999 97.2 3.3
6.510-5.170 0.0480 0.998 99.6 3.4
5.170-4.520 0.0420 0.997 99.9 3.6
4.520-4.100 0.0450 0.998 98.4 3.5
4.100-3.810 0.0460 0.998 96.6 3.1
3.810-3.580 0.0550 0.997 97.4 3.4
3.580-3.410 0.0700 0.996 98.1 3.5
3.410-3.260 0.0800 0.996 99.2 3.5
3.260-3.130 0.1040 0.992 99.5 3.5
3.130-3.020 0.1260 0.990 99.8 3.6
3.020-2.930 0.1440 0.983 99.5 3.6
2.930-2.850 0.1780 0.979 99.5 3.5
2.850-2.770 0.2140 0.953 94.5 3.0
2.770-2.700 0.2450 0.956 97.3 3.1
2.700-2.640 0.2770 0.958 97.7 3.3
2.640-2.590 0.3030 0.959 97.1 3.4
2.590-2.530 0.3580 0.923 98.2 3.4
2.530-2.490 0.4230 0.859 97.7 3.4
2.490-2.440 0.4420 0.869 96.4 3.4
2.440-2.400 0.4780 0.972 95.6 3.4