Data quality metrics extracted from 3iup.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": "879330865c41c3cb436932a210f06ef3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 60.484,
    "b": 77.927,
    "c": 85.447,
    "alpha": 90.00,
    "beta": 109.21,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97848,0.97790],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.784,1.70],
    "number_observations_unique": 81898,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 10.550
      },
      {
        "type": "Completeness",
        "value": 95.100
      },
      {
        "type": "Redundancy",
        "value": 3.72
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations": 27703,
      "number_observations_unique": 14289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.519
        },
        {
          "type": "I/SigI",
          "value": 1.620
        },
        {
          "type": "Completeness",
          "value": 88.50
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations": 30847,
      "number_observations_unique": 15727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "number_observations": 29834,
      "number_observations_unique": 15212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 96.20
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "number_observations": 33843,
      "number_observations_unique": 17262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations": 29331,
      "number_observations_unique": 14960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "number_observations": 31807,
      "number_observations_unique": 16224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "number_observations": 30458,
      "number_observations_unique": 15546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 96.10
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.54],
      "number_observations": 30221,
      "number_observations_unique": 15458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 15.5
        },
        {
          "type": "Completeness",
          "value": 95.90
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.90],
      "number_observations": 30490,
      "number_observations_unique": 15653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 22.1
        },
        {
          "type": "Completeness",
          "value": 94.40
        }
      ]
    },
    {
      "resolution_limits": [28.784,3.66],
      "number_observations": 30075,
      "number_observations_unique": 15476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 28.3
        },
        {
          "type": "Completeness",
          "value": 94.10
        }
      ]
    }
  ]

}
  

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


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