Data quality metrics extracted from 3dde.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": "e5ab082cba8c08cd3909dd33962aea7e",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 92.81,
    "b": 66.00,
    "c": 84.38,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91162,0.97932,0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.173,2.30],
    "number_observations_unique": 23523,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 12.600
      },
      {
        "type": "Completeness",
        "value": 97.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.38,2.30],
      "number_observations": 7442,
      "number_observations_unique": 3887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 88.80
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.38],
      "number_observations": 8959,
      "number_observations_unique": 4644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.48],
      "number_observations": 8340,
      "number_observations_unique": 4319,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.73,2.59],
      "number_observations": 8826,
      "number_observations_unique": 4552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.73],
      "number_observations": 8550,
      "number_observations_unique": 4419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [3.12,2.90],
      "number_observations": 8396,
      "number_observations_unique": 4334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [3.43,3.12],
      "number_observations": 8479,
      "number_observations_unique": 4372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 14.1
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [3.93,3.43],
      "number_observations": 8732,
      "number_observations_unique": 4496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [4.93,3.93],
      "number_observations": 8508,
      "number_observations_unique": 4355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 28.9
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [29.173,4.93],
      "number_observations": 8693,
      "number_observations_unique": 4407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 32.4
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    }
  ]

}
  

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


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