Data quality metrics extracted from 3shf.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": "df54a99bf2c45183e0ba97e2b3f00055",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.88,
    "b": 111.82,
    "c": 244.27,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.87260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.00,3.550],
    "number_observations_unique": 24831,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 21.700
      },
      {
        "type": "Completeness",
        "value": 99.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.800,3.550],
      "number_observations": 37496,
      "number_observations_unique": 4499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "I/SigI",
          "value": 4.440
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.800],
      "number_observations": 23414,
      "number_observations_unique": 2835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 7.110
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.000],
      "number_observations": 42137,
      "number_observations_unique": 5104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "I/SigI",
          "value": 13.320
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.500],
      "number_observations": 26841,
      "number_observations_unique": 3276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 22.730
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 30587,
      "number_observations_unique": 3762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 23.570
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.000],
      "number_observations": 24214,
      "number_observations_unique": 3041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 34.730
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 8514,
      "number_observations_unique": 1098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 64.810
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [12.000,10.000],
      "number_observations": 3849,
      "number_observations_unique": 507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 77.540
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [15.000,12.000],
      "number_observations": 2461,
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 73.740
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [20.000,15.000],
      "number_observations": 1455,
      "number_observations_unique": 212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 74.500
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [20.00,20.000],
      "number_observations": 905,
      "number_observations_unique": 155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 67.940
        },
        {
          "type": "Completeness",
          "value": 87.100
        }
      ]
    }
  ]

}
  

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


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