Data quality metrics extracted from 4iyq.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": "7e6c77fc70fb721493aceba061365a95",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 87.49,
    "b": 32.58,
    "c": 89.08,
    "alpha": 90.00,
    "beta": 119.65,
    "gamma": 90.00
  },
  "wavelengths": [0.97741],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20,2.550],
    "number_observations_unique": 14664,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 10.770
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.620,2.550],
      "number_observations": 3928,
      "number_observations_unique": 1055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "I/SigI",
          "value": 2.760
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.620],
      "number_observations": 4028,
      "number_observations_unique": 1074,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.468
        },
        {
          "type": "I/SigI",
          "value": 3.110
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.690],
      "number_observations": 3688,
      "number_observations_unique": 987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "I/SigI",
          "value": 3.390
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations": 3661,
      "number_observations_unique": 981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "I/SigI",
          "value": 3.740
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.850],
      "number_observations": 3685,
      "number_observations_unique": 987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "I/SigI",
          "value": 4.560
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.940],
      "number_observations": 3385,
      "number_observations_unique": 912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 5.590
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.050],
      "number_observations": 3362,
      "number_observations_unique": 906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 6.610
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.160],
      "number_observations": 3246,
      "number_observations_unique": 872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 7.730
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.290],
      "number_observations": 3016,
      "number_observations_unique": 816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 9.510
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.440],
      "number_observations": 3032,
      "number_observations_unique": 816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 13.340
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.610],
      "number_observations": 2700,
      "number_observations_unique": 738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 14.190
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.800],
      "number_observations": 2713,
      "number_observations_unique": 736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 14.870
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.030],
      "number_observations": 2439,
      "number_observations_unique": 669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 18.830
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.310],
      "number_observations": 2388,
      "number_observations_unique": 655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 23.020
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.660],
      "number_observations": 2029,
      "number_observations_unique": 565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 23.920
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [5.700,5.100],
      "number_observations": 1914,
      "number_observations_unique": 536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 18.050
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [6.580,5.700],
      "number_observations": 1696,
      "number_observations_unique": 485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 16.940
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [8.060,6.580],
      "number_observations": 1397,
      "number_observations_unique": 404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 22.050
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [11.400,8.060],
      "number_observations": 1101,
      "number_observations_unique": 322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 30.670
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [20,11.400],
      "number_observations": 479,
      "number_observations_unique": 148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 29.800
        },
        {
          "type": "Completeness",
          "value": 73.600
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 20.000 20.000 2.690
High resolution limit [Å] 2.550 11.400 2.620
R(merge) 0.1140 0.0340 0.4680
Completeness [%] 99.1 73.6 100.0
Multiplicity 3.7 - -


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

Resolution [Å] R(merge) Completeness [%]
20.000-11.400 0.0340 73.6
11.400-8.060 0.0340 99.1
8.060-6.580 0.0470 98.3
6.580-5.700 0.0650 98.4
5.700-5.100 0.0650 99.3
5.100-4.660 0.0430 99.1
4.660-4.310 0.0470 99.2
4.310-4.030 0.0600 99.4
4.030-3.800 0.0780 99.6
3.800-3.610 0.0830 98.9
3.610-3.440 0.0920 99.9
3.440-3.290 0.1360 99.8
3.290-3.160 0.1700 99.4
3.160-3.050 0.1990 99.6
3.050-2.940 0.2390 99.7
2.940-2.850 0.3130 99.5
2.850-2.770 0.3570 99.4
2.770-2.690 0.4020 99.6
2.690-2.620 0.4680 100.0
2.620-2.550 0.4890 99.4