Data quality metrics extracted from 5hao.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": "80ad9f85dc3efee070d9e8b5c78e794e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 75.75,
    "b": 100.12,
    "c": 100.31,
    "alpha": 112.82,
    "beta": 108.14,
    "gamma": 88.76
  },
  "wavelengths": [0.97970],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [91.69,2.180],
    "number_observations": 441346,
    "number_observations_unique": 122307,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "R(meas)",
        "value": 0.140
      },
      {
        "type": "I/SigI",
        "value": 8.340
      },
      {
        "type": "Completeness",
        "value": 91.500
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.180],
      "number_observations": 22338,
      "number_observations_unique": 6757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.523
        },
        {
          "type": "R(meas)",
          "value": 0.616
        },
        {
          "type": "I/SigI",
          "value": 2.270
        },
        {
          "type": "Completeness",
          "value": 68.100
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.240],
      "number_observations": 33788,
      "number_observations_unique": 9068,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.543
        },
        {
          "type": "R(meas)",
          "value": 0.634
        },
        {
          "type": "I/SigI",
          "value": 2.820
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.300],
      "number_observations": 32924,
      "number_observations_unique": 8868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.538
        },
        {
          "type": "R(meas)",
          "value": 0.629
        },
        {
          "type": "I/SigI",
          "value": 2.860
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations": 32016,
      "number_observations_unique": 8676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "R(meas)",
          "value": 0.493
        },
        {
          "type": "I/SigI",
          "value": 3.570
        },
        {
          "type": "Completeness",
          "value": 94.600
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "number_observations": 30446,
      "number_observations_unique": 8273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "R(meas)",
          "value": 0.450
        },
        {
          "type": "I/SigI",
          "value": 3.910
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations": 29104,
      "number_observations_unique": 7926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "R(meas)",
          "value": 0.362
        },
        {
          "type": "I/SigI",
          "value": 4.710
        },
        {
          "type": "Completeness",
          "value": 93.200
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations": 27786,
      "number_observations_unique": 7722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "R(meas)",
          "value": 0.321
        },
        {
          "type": "I/SigI",
          "value": 5.250
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.710],
      "number_observations": 23816,
      "number_observations_unique": 6973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 88.600
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.820],
      "number_observations": 26265,
      "number_observations_unique": 7203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.221
        },
        {
          "type": "I/SigI",
          "value": 7.240
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.940],
      "number_observations": 25852,
      "number_observations_unique": 6927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 8.970
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.090],
      "number_observations": 24258,
      "number_observations_unique": 6609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "R(meas)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 10.560
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.250],
      "number_observations": 22438,
      "number_observations_unique": 6158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 12.160
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.450],
      "number_observations": 20045,
      "number_observations_unique": 5616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 13.460
        },
        {
          "type": "Completeness",
          "value": 92.400
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.690],
      "number_observations": 17682,
      "number_observations_unique": 5130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 14.670
        },
        {
          "type": "Completeness",
          "value": 89.200
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.980],
      "number_observations": 15778,
      "number_observations_unique": 4660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 16.310
        },
        {
          "type": "Completeness",
          "value": 88.500
        }
      ]
    },
    {
      "resolution_limits": [4.880,4.360],
      "number_observations": 16478,
      "number_observations_unique": 4541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 17.940
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [5.630,4.880],
      "number_observations": 14538,
      "number_observations_unique": 3992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 17.460
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    },
    {
      "resolution_limits": [6.900,5.630],
      "number_observations": 12108,
      "number_observations_unique": 3309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 17.520
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [9.760,6.900],
      "number_observations": 8263,
      "number_observations_unique": 2411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 19.180
        },
        {
          "type": "Completeness",
          "value": 88.100
        }
      ]
    },
    {
      "resolution_limits": [91.69,9.760],
      "number_observations": 5423,
      "number_observations_unique": 1488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 21.340
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 91.690 91.690 2.300
High resolution limit [Å] 2.180 9.760 2.240
R(merge) 0.1190 0.0540 0.5430
R(meas) 0.1400 0.0630 0.6340
Completeness [%] 91.5 98.7 94.5
Multiplicity 3.6 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
91.690-9.760 0.0540 0.0630 98.7 -
9.760-6.900 0.0550 0.0650 88.1 -
6.900-5.630 0.0610 0.0710 92.9 -
5.630-4.880 0.0610 0.0720 94.9 -
4.880-4.360 0.0610 0.0720 95.9 -
4.360-3.980 0.0660 0.0790 88.5 -
3.980-3.690 0.0780 0.0930 89.2 -
3.690-3.450 0.0920 0.1090 92.4 -
3.450-3.250 0.1000 0.1180 93.9 -
3.250-3.090 0.1200 0.1410 95.3 -
3.090-2.940 0.1500 0.1750 95.6 -
2.940-2.820 0.1880 0.2210 94.5 -
2.820-2.710 0.2410 0.2880 88.6 -
2.710-2.610 0.2730 0.3210 92.9 -
2.610-2.520 0.3100 0.3620 93.2 -
2.520-2.440 0.3850 0.4500 94.1 -
2.440-2.370 0.4210 0.4930 94.6 -
2.370-2.300 0.5380 0.6290 94.7 -
2.300-2.240 0.5430 0.6340 94.5 -
2.240-2.180 0.5230 0.6160 68.1 3.4