Data quality metrics extracted from 3r9i.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": "ba139afb764ff9fe1b15ebd6444b8469",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 64.293,
    "b": 71.796,
    "c": 76.644,
    "alpha": 102.64,
    "beta": 95.87,
    "gamma": 111.72
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [73.24,2.60],
    "number_observations_unique": 36883,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.153
      },
      {
        "type": "I/SigI",
        "value": 7.1490
      },
      {
        "type": "Completeness",
        "value": 98.47
      },
      {
        "type": "Redundancy",
        "value": 3.50
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.74,2.60],
      "number_observations": 18794,
      "number_observations_unique": 5413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.57
        },
        {
          "type": "I/SigI",
          "value": 2.37
        },
        {
          "type": "Completeness",
          "value": 98.22
        },
        {
          "type": "Redundancy",
          "value": 3.47
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.74],
      "number_observations": 17505,
      "number_observations_unique": 5072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.41
        },
        {
          "type": "I/SigI",
          "value": 3.16
        },
        {
          "type": "Completeness",
          "value": 98.07
        },
        {
          "type": "Redundancy",
          "value": 3.45
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.91],
      "number_observations": 16718,
      "number_observations_unique": 4768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.30
        },
        {
          "type": "I/SigI",
          "value": 4.17
        },
        {
          "type": "Completeness",
          "value": 98.39
        },
        {
          "type": "Redundancy",
          "value": 3.51
        }
      ]
    },
    {
      "resolution_limits": [3.36,3.11],
      "number_observations": 16339,
      "number_observations_unique": 4465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.22
        },
        {
          "type": "I/SigI",
          "value": 5.69
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 3.66
        }
      ]
    },
    {
      "resolution_limits": [3.68,3.36],
      "number_observations": 14579,
      "number_observations_unique": 4098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.15
        },
        {
          "type": "I/SigI",
          "value": 7.87
        },
        {
          "type": "Completeness",
          "value": 98.68
        },
        {
          "type": "Redundancy",
          "value": 3.56
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.68],
      "number_observations": 12398,
      "number_observations_unique": 3712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "I/SigI",
          "value": 10.06
        },
        {
          "type": "Completeness",
          "value": 98.67
        },
        {
          "type": "Redundancy",
          "value": 3.34
        }
      ]
    },
    {
      "resolution_limits": [4.75,4.11],
      "number_observations": 11238,
      "number_observations_unique": 3287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "I/SigI",
          "value": 12.35
        },
        {
          "type": "Completeness",
          "value": 98.89
        },
        {
          "type": "Redundancy",
          "value": 3.42
        }
      ]
    },
    {
      "resolution_limits": [5.81,4.75],
      "number_observations": 10060,
      "number_observations_unique": 2778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "I/SigI",
          "value": 12.21
        },
        {
          "type": "Completeness",
          "value": 98.72
        },
        {
          "type": "Redundancy",
          "value": 3.62
        }
      ]
    },
    {
      "resolution_limits": [8.22,5.81],
      "number_observations": 7242,
      "number_observations_unique": 2132,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "I/SigI",
          "value": 11.92
        },
        {
          "type": "Completeness",
          "value": 99.07
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [73.24,8.22],
      "number_observations": 4134,
      "number_observations_unique": 1158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "I/SigI",
          "value": 17.29
        },
        {
          "type": "Completeness",
          "value": 97.52
        },
        {
          "type": "Redundancy",
          "value": 3.57
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 73.240 73.240 2.910
High resolution limit [Å] 2.600 8.220 2.740
R(merge) 0.1530 0.0500 0.4100
Completeness [%] 98.5 97.5 99.1
Multiplicity 3.5 3.6 3.5


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
73.240-8.220 0.0500 97.5 3.6
8.220-5.810 0.0800 100.1 3.4
5.810-4.750 0.0800 98.7 3.6
4.750-4.110 0.0800 98.9 3.4
4.110-3.680 0.1100 98.7 3.3
3.680-3.360 0.1500 98.7 3.6
3.360-3.110 0.2200 98.5 3.7
3.110-2.910 0.3000 98.4 3.5
2.910-2.740 0.4100 99.1 3.5
2.740-2.600 0.5700 98.2 3.5