Data quality metrics extracted from 5k03.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": "7a29af996c9b55ec56521c21c8cbbb01",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 33.357,
    "b": 59.670,
    "c": 106.395,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.71,1.800],
    "number_observations_unique": 19947,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.123
      },
      {
        "type": "I/SigI",
        "value": 7.900
      },
      {
        "type": "Completeness",
        "value": 97.400
      },
      {
        "type": "Redundancy",
        "value": 4.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.995
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.472
        },
        {
          "type": "I/SigI",
          "value": 1.060
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.785
        },
        {
          "type": "I/SigI",
          "value": 1.060
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.865
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.733
        },
        {
          "type": "I/SigI",
          "value": 2.300
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.606
        },
        {
          "type": "I/SigI",
          "value": 2.850
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "I/SigI",
          "value": 3.640
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.150],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.441
        },
        {
          "type": "I/SigI",
          "value": 4.350
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "I/SigI",
          "value": 5.610
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.320],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "I/SigI",
          "value": 6.890
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.430],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "I/SigI",
          "value": 8.110
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.550],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 8.990
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.680],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 10.580
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 12.800
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.040],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 15.800
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.290],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 18.210
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 18.440
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.020],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 20.660
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [5.690,4.650],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 21.090
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [8.050,5.690],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 20.080
        },
        {
          "type": "Completeness",
          "value": 94.600
        }
      ]
    },
    {
      "resolution_limits": [39.71,8.050],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 22.080
        },
        {
          "type": "Completeness",
          "value": 91.800
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.710 39.710 1.900
High resolution limit [Å] 1.800 8.050 1.850
R(merge) 0.1230 0.0380 1.7850
CC(1/2) 0.995 - -
Completeness [%] 97.4 91.8 98.2
Multiplicity 4.1 - -


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

Resolution [Å] R(merge) Completeness [%]
39.710-8.050 0.0380 91.8
8.050-5.690 0.0500 94.6
5.690-4.650 0.0520 93.8
4.650-4.020 0.0520 95.4
4.020-3.600 0.0640 95.6
3.600-3.290 0.0690 96.0
3.290-3.040 0.0820 98.3
3.040-2.850 0.1150 97.3
2.850-2.680 0.1510 97.7
2.680-2.550 0.1920 98.6
2.550-2.430 0.2200 98.2
2.430-2.320 0.2700 98.1
2.320-2.230 0.3450 97.2
2.230-2.150 0.4410 97.0
2.150-2.080 0.4860 97.9
2.080-2.010 0.6060 98.1
2.010-1.950 0.7330 98.2
1.950-1.900 0.8650 97.2
1.900-1.850 1.7850 98.2
1.850-1.800 1.4720 98.5