Data quality metrics extracted from 3dcf.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": "af599065b89e6f82b5c63f042027c79c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 47.87,
    "b": 67.62,
    "c": 72.98,
    "alpha": 90.00,
    "beta": 104.23,
    "gamma": 90.00
  },
  "wavelengths": [0.97968,0.97917,0.91837],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.074,2.50],
    "number_observations_unique": 15426,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 11.120
      },
      {
        "type": "Completeness",
        "value": 93.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.59,2.50],
      "number_observations": 3928,
      "number_observations_unique": 2486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 81.30
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.59],
      "number_observations": 4363,
      "number_observations_unique": 2653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.298
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 88.60
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.69],
      "number_observations": 4633,
      "number_observations_unique": 2739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 91.10
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.81],
      "number_observations": 5084,
      "number_observations_unique": 2897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 92.50
        }
      ]
    },
    {
      "resolution_limits": [3.15,2.96],
      "number_observations": 5392,
      "number_observations_unique": 2959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 95.10
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.15],
      "number_observations": 5569,
      "number_observations_unique": 2949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 10.3
        },
        {
          "type": "Completeness",
          "value": 96.20
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.39],
      "number_observations": 5738,
      "number_observations_unique": 2989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 14.2
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [4.26,3.73],
      "number_observations": 5766,
      "number_observations_unique": 2981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 18.5
        },
        {
          "type": "Completeness",
          "value": 98.00
        }
      ]
    },
    {
      "resolution_limits": [5.35,4.26],
      "number_observations": 5855,
      "number_observations_unique": 3032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 21.1
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [29.074,5.35],
      "number_observations": 5933,
      "number_observations_unique": 3064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 22.5
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    }
  ]

}
  

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


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