Data quality metrics extracted from 2py6.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": "4a3d16be5ee5e41a373b64ddc550c21d",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 73.66,
    "b": 119.17,
    "c": 122.58,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97926,0.97891],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.788,2.15],
    "number_observations_unique": 29426,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 7.690
      },
      {
        "type": "Completeness",
        "value": 96.100
      },
      {
        "type": "Redundancy",
        "value": 3.24
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.23,2.15],
      "number_observations": 9438,
      "number_observations_unique": 5583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 94.60
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.23],
      "number_observations": 9450,
      "number_observations_unique": 5467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.32],
      "number_observations": 8839,
      "number_observations_unique": 5144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.42],
      "number_observations": 9693,
      "number_observations_unique": 5609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.55],
      "number_observations": 9490,
      "number_observations_unique": 5475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.71],
      "number_observations": 9564,
      "number_observations_unique": 5530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [3.21,2.92],
      "number_observations": 9450,
      "number_observations_unique": 5412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    },
    {
      "resolution_limits": [3.67,3.21],
      "number_observations": 9566,
      "number_observations_unique": 5416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 12.3
        },
        {
          "type": "Completeness",
          "value": 96.20
        }
      ]
    },
    {
      "resolution_limits": [4.61,3.67],
      "number_observations": 9767,
      "number_observations_unique": 5421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 17.5
        },
        {
          "type": "Completeness",
          "value": 95.90
        }
      ]
    },
    {
      "resolution_limits": [29.79,4.61],
      "number_observations": 10059,
      "number_observations_unique": 5449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 18.8
        },
        {
          "type": "Completeness",
          "value": 94.60
        }
      ]
    }
  ]

}
  

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


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