Data quality metrics extracted from 3b7f.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": "612e273f656b258a0f5ba2bd34381b5a",
  "space_group_name": "I 41 2 2",
  "unit_cell": {
    "a": 114.31,
    "b": 114.31,
    "c": 161.43,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.95370,0.97960,0.97980],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.583,2.20],
    "number_observations_unique": 27218,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 9.660
      },
      {
        "type": "Completeness",
        "value": 93.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.28,2.20],
      "number_observations": 8547,
      "number_observations_unique": 4692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 88.70
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.28],
      "number_observations": 8700,
      "number_observations_unique": 4756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.428
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 93.20
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.37],
      "number_observations": 9117,
      "number_observations_unique": 4968,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 93.00
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.48],
      "number_observations": 8816,
      "number_observations_unique": 4792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 92.80
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.61],
      "number_observations": 8626,
      "number_observations_unique": 4702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 93.00
        }
      ]
    },
    {
      "resolution_limits": [2.98,2.77],
      "number_observations": 8711,
      "number_observations_unique": 4754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 6.5
        },
        {
          "type": "Completeness",
          "value": 93.10
        }
      ]
    },
    {
      "resolution_limits": [3.28,2.98],
      "number_observations": 8956,
      "number_observations_unique": 4945,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 93.70
        }
      ]
    },
    {
      "resolution_limits": [3.76,3.28],
      "number_observations": 8861,
      "number_observations_unique": 4916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 16.2
        },
        {
          "type": "Completeness",
          "value": 93.70
        }
      ]
    },
    {
      "resolution_limits": [4.72,3.76],
      "number_observations": 8439,
      "number_observations_unique": 4886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 22.2
        },
        {
          "type": "Completeness",
          "value": 94.40
        }
      ]
    },
    {
      "resolution_limits": [28.583,4.72],
      "number_observations": 9069,
      "number_observations_unique": 5016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 25.4
        },
        {
          "type": "Completeness",
          "value": 94.90
        }
      ]
    }
  ]

}
  

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


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