Data quality metrics extracted from 3q28.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": "c4dc9b53c6b9d217cda8c404322209b4",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.54,
    "b": 48.57,
    "c": 57.85,
    "alpha": 90.00,
    "beta": 94.23,
    "gamma": 90.00
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.6320,1.600],
    "number_observations_unique": 42173,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 22.740
      },
      {
        "type": "Completeness",
        "value": 99.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.640,1.600],
      "number_observations": 32969,
      "number_observations_unique": 3091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.557
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.640],
      "number_observations": 40013,
      "number_observations_unique": 3028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "number_observations": 40887,
      "number_observations_unique": 2937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.398
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 40035,
      "number_observations_unique": 2858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "I/SigI",
          "value": 8.2
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 38585,
      "number_observations_unique": 2752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.850],
      "number_observations": 37587,
      "number_observations_unique": 2691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 12.5
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.910],
      "number_observations": 36439,
      "number_observations_unique": 2616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 16.4
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.980],
      "number_observations": 34469,
      "number_observations_unique": 2466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 20.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "number_observations": 33710,
      "number_observations_unique": 2403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 24.1
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.160],
      "number_observations": 31585,
      "number_observations_unique": 2268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 27.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.260],
      "number_observations": 30310,
      "number_observations_unique": 2186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 29.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.390],
      "number_observations": 28753,
      "number_observations_unique": 2081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 33.1
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.530],
      "number_observations": 26725,
      "number_observations_unique": 1951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 35.6
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.700],
      "number_observations": 24609,
      "number_observations_unique": 1795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 39.2
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.920],
      "number_observations": 22635,
      "number_observations_unique": 1677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 42.7
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.200],
      "number_observations": 20111,
      "number_observations_unique": 1523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 47.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.580],
      "number_observations": 17590,
      "number_observations_unique": 1341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 49.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.130],
      "number_observations": 15668,
      "number_observations_unique": 1130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 52.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [7.160,5.060],
      "number_observations": 12353,
      "number_observations_unique": 897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 51.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [19.6320,7.160],
      "number_observations": 6217,
      "number_observations_unique": 482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 51.1
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 19.632 19.632 1.690
High resolution limit [Å] 1.600 7.160 1.640
R(merge) 0.0830 0.0370 0.4960
Completeness [%] 99.9 94.9 99.9


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

Resolution [Å] R(merge) Completeness [%]
19.632-7.160 0.0370 94.9
7.160-5.060 0.0480 100.0
5.060-4.130 0.0480 99.8
4.130-3.580 0.0540 99.8
3.580-3.200 0.0600 100.0
3.200-2.920 0.0640 100.0
2.920-2.700 0.0700 99.8
2.700-2.530 0.0750 100.0
2.530-2.390 0.0810 99.9
2.390-2.260 0.0900 100.0
2.260-2.160 0.0940 100.0
2.160-2.070 0.1060 100.0
2.070-1.980 0.1280 100.0
1.980-1.910 0.1560 99.9
1.910-1.850 0.2120 99.9
1.850-1.790 0.2630 100.0
1.790-1.740 0.3240 100.0
1.740-1.690 0.3980 99.9
1.690-1.640 0.4960 99.9
1.640-1.600 0.5570 100.0