Data quality metrics extracted from 5k0t.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": "7577152b68e4cbb824a7f5ed0e3a2e19",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 45.16,
    "b": 99.65,
    "c": 104.30,
    "alpha": 110.46,
    "beta": 88.09,
    "gamma": 99.72
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.600],
    "number_observations_unique": 49660,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 10.120
      },
      {
        "type": "Completeness",
        "value": 96.000
      },
      {
        "type": "Redundancy",
        "value": 2.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.994
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.670,2.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.470
        },
        {
          "type": "I/SigI",
          "value": 2.070
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.670],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "I/SigI",
          "value": 2.200
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.740],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 2.890
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.820],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 3.410
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.910],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 4.320
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 6.770
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.220],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 8.090
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.360],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 9.700
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.510],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 13.350
        },
        {
          "type": "Completeness",
          "value": 88.900
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.680],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 13.470
        },
        {
          "type": "Completeness",
          "value": 87.000
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.880],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 16.390
        },
        {
          "type": "Completeness",
          "value": 90.800
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 17.960
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.390],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 19.720
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [5.200,4.750],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 19.660
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 18.500
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [6.710,5.810],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 18.920
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [8.220,6.710],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 22.740
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [11.630,8.220],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 27.330
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [50.0,11.630],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 27.600
        },
        {
          "type": "Completeness",
          "value": 90.800
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.740
High resolution limit [Å] 2.600 11.630 2.670
R(merge) 0.0750 0.0270 0.4340
CC(1/2) 0.994 - -
Completeness [%] 96.0 90.8 97.3
Multiplicity 2.4 - -


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-11.630 0.0270 90.8 -
11.630-8.220 0.0260 97.5 -
8.220-6.710 0.0300 97.6 -
6.710-5.810 0.0390 97.7 -
5.810-5.200 0.0410 98.0 -
5.200-4.750 0.0380 97.7 -
4.750-4.390 0.0390 97.0 -
4.390-4.110 0.0430 97.1 -
4.110-3.880 0.0520 90.8 -
3.880-3.680 0.0670 87.0 -
3.680-3.510 0.0640 88.9 -
3.510-3.360 0.0970 96.1 -
3.360-3.220 0.1100 97.1 -
3.220-3.110 0.1380 97.9 -
3.110-3.000 0.1750 97.8 -
3.000-2.910 0.2150 97.5 -
2.910-2.820 0.2720 97.5 -
2.820-2.740 0.3320 97.4 -
2.740-2.670 0.4340 97.3 -
2.670-2.600 0.4700 97.5 2.4