Data quality metrics extracted from 3dh3.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": "188f2a20793565b8c33bd4781191ea65",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 89.552,
    "b": 84.128,
    "c": 91.354,
    "alpha": 90.00,
    "beta": 94.87,
    "gamma": 90.00
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.000],
    "number_observations_unique": 27018,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.11,3.00],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.480
        },
        {
          "type": "Completeness",
          "value": 95.10
        },
        {
          "type": "Redundancy",
          "value": 2.90
        }
      ]
    },
    {
      "resolution_limits": [3.23,3.11],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.362
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 3.20
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.23],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [3.56,3.38],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [3.78,3.56],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [4.07,3.78],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [4.48,4.07],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [5.13,4.48],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [6.46,5.13],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.40
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.46],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    }
  ]

}
  

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


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