Data quality metrics extracted from 5kg5.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": "d11382362d1a087e28c4f9b6de965ff4",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 98.21,
    "b": 98.21,
    "c": 82.09,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,1.600],
    "number_observations_unique": 57165,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.077
      },
      {
        "type": "I/SigI",
        "value": 17.920
      },
      {
        "type": "Completeness",
        "value": 96.400
      },
      {
        "type": "Redundancy",
        "value": 7.4
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.640,1.600],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.797
        },
        {
          "type": "I/SigI",
          "value": 2.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.640],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.633
        },
        {
          "type": "I/SigI",
          "value": 3.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.540
        },
        {
          "type": "I/SigI",
          "value": 3.810
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "I/SigI",
          "value": 4.540
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "I/SigI",
          "value": 5.620
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.850],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "I/SigI",
          "value": 6.260
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.910],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 8.630
        },
        {
          "type": "Completeness",
          "value": 82.800
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.980],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "I/SigI",
          "value": 10.890
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 14.160
        },
        {
          "type": "Completeness",
          "value": 87.400
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 16.710
        },
        {
          "type": "Completeness",
          "value": 85.300
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.260],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 20.170
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.390],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 23.790
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.530],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 26.710
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 32.770
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.920],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 39.620
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 46.560
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.580],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 51.190
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 58.180
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.160,5.060],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 57.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [20.0,7.160],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 62.610
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 20.000 20.000 1.690
High resolution limit [Å] 1.600 7.160 1.640
R(merge) 0.0770 0.0250 0.6330
CC(1/2) 0.999 - -
Completeness [%] 96.4 95.1 100.0
Multiplicity 7.4 - -


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

Resolution [Å] R(merge) Completeness [%]
20.000-7.160 0.0250 95.1
7.160-5.060 0.0280 100.0
5.060-4.130 0.0260 100.0
4.130-3.580 0.0340 98.0
3.580-3.200 0.0370 96.4
3.200-2.920 0.0420 100.0
2.920-2.700 0.0520 100.0
2.700-2.530 0.0690 99.8
2.530-2.390 0.0740 100.0
2.390-2.260 0.0910 98.8
2.260-2.160 0.1110 85.3
2.160-2.070 0.1370 87.4
2.070-1.980 0.1770 94.7
1.980-1.910 0.2420 82.8
1.910-1.850 0.3310 93.8
1.850-1.790 0.3490 100.0
1.790-1.740 0.4290 100.0
1.740-1.690 0.5400 100.0
1.690-1.640 0.6330 100.0
1.640-1.600 0.7970 100.0