Data quality metrics extracted from 3e39.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": "623c379d84aa51fd230b6b453fd02e1b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 47.78,
    "b": 67.99,
    "c": 99.74,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97942,0.97915],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.094,1.70],
    "number_observations_unique": 36111,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 8.850
      },
      {
        "type": "Completeness",
        "value": 96.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations": 12636,
      "number_observations_unique": 6694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations": 12888,
      "number_observations_unique": 6805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "number_observations": 12508,
      "number_observations_unique": 6564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "number_observations": 14055,
      "number_observations_unique": 7367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 97.90
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations": 12162,
      "number_observations_unique": 6349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "number_observations": 13285,
      "number_observations_unique": 6870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "number_observations": 12857,
      "number_observations_unique": 6583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.54],
      "number_observations": 12735,
      "number_observations_unique": 6492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 95.90
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.90],
      "number_observations": 13090,
      "number_observations_unique": 6664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    },
    {
      "resolution_limits": [28.094,3.66],
      "number_observations": 13309,
      "number_observations_unique": 6514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 23.9
        },
        {
          "type": "Completeness",
          "value": 94.00
        }
      ]
    }
  ]

}
  

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


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