Data quality metrics extracted from 5kks.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": "737e24dcef69a88154527bf63af3c682",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 182.34,
    "b": 182.34,
    "c": 90.62,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.820,3.300],
    "number_observations": 178468,
    "number_observations_unique": 25592,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.145
      },
      {
        "type": "R(meas)",
        "value": 0.145
      },
      {
        "type": "I/SigI",
        "value": 7.400
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 6.690
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.420,3.300],
      "number_observations": 17663,
      "number_observations_unique": 2584,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "I/SigI",
          "value": 2.800
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 6.830
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.420],
      "number_observations": 17991,
      "number_observations_unique": 2607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.880
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.550],
      "number_observations": 17999,
      "number_observations_unique": 2607,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.870
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.720],
      "number_observations": 17948,
      "number_observations_unique": 2586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 5.000
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.850
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.910],
      "number_observations": 17968,
      "number_observations_unique": 2592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 6.000
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 6.760
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.160],
      "number_observations": 17800,
      "number_observations_unique": 2526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 7.200
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 6.730
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.480],
      "number_observations": 17929,
      "number_observations_unique": 2542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 9.000
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 6.640
        }
      ]
    },
    {
      "resolution_limits": [5.630,4.920],
      "number_observations": 18108,
      "number_observations_unique": 2554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 9.800
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 6.650
        }
      ]
    },
    {
      "resolution_limits": [7.080,5.630],
      "number_observations": 17762,
      "number_observations_unique": 2538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 10.600
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 6.460
        }
      ]
    },
    {
      "resolution_limits": [29.820,7.080],
      "number_observations": 17300,
      "number_observations_unique": 2456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 89.400
        },
        {
          "type": "Redundancy",
          "value": 6.250
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 29.820 29.820 3.550
High resolution limit [Å] 3.300 7.080 3.420
R(merge) 0.1450 0.0470 0.4240
R(meas) 0.1450 - -
Completeness [%] 97.2 89.4 99.7
Multiplicity 6.7 6.3 6.9


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
29.820-7.080 0.0470 89.4 6.3
7.080-5.630 0.0930 95.6 6.5
5.630-4.920 0.1080 96.2 6.7
4.920-4.480 0.1490 96.7 6.6
4.480-4.160 0.1690 97.7 6.7
4.160-3.910 0.1960 98.5 6.8
3.910-3.720 0.2470 99.0 6.9
3.720-3.550 0.3710 99.5 6.9
3.550-3.420 0.4240 99.7 6.9
3.420-3.300 0.5140 99.6 6.8