Data quality metrics extracted from 3pet.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": "b7a3506e5721f84e9871cf5c31c37d89",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 38.59,
    "b": 60.70,
    "c": 205.11,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97893,0.97954,0.91837,0.97917],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.392,2.07],
    "number_observations_unique": 30470,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.153
      },
      {
        "type": "I/SigI",
        "value": 8.850
      },
      {
        "type": "Completeness",
        "value": 100.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.070],
      "number_observations": 25278,
      "number_observations_unique": 5397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.814
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.140],
      "number_observations": 27742,
      "number_observations_unique": 5942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.600
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.230],
      "number_observations": 26284,
      "number_observations_unique": 5627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.330],
      "number_observations": 26020,
      "number_observations_unique": 5541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.435
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.450],
      "number_observations": 27730,
      "number_observations_unique": 5901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.610],
      "number_observations": 26657,
      "number_observations_unique": 5652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.810],
      "number_observations": 26288,
      "number_observations_unique": 5596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.090],
      "number_observations": 26890,
      "number_observations_unique": 5670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 14.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.440,3.530],
      "number_observations": 26810,
      "number_observations_unique": 5679,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 21.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [45.392,4.440],
      "number_observations": 27320,
      "number_observations_unique": 5776,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 23.4
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    }
  ]

}
  

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


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