Data quality metrics extracted from 5ip2.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": "b00b1cdff0551c8a9b8c7ad8af6bfc40",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 68.208,
    "b": 94.732,
    "c": 70.917,
    "alpha": 90.0,
    "beta": 112.6,
    "gamma": 90.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.58,3.300],
    "number_observations": 46942,
    "number_observations_unique": 12585,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "R(meas)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 16.510
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.500,3.300],
      "number_observations": 7440,
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.813
        },
        {
          "type": "R(meas)",
          "value": 0.948
        },
        {
          "type": "I/SigI",
          "value": 1.750
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.500],
      "number_observations": 7261,
      "number_observations_unique": 1898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.476
        },
        {
          "type": "I/SigI",
          "value": 3.660
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.740],
      "number_observations": 6742,
      "number_observations_unique": 1770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 7.600
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [4.410,4.030],
      "number_observations": 6175,
      "number_observations_unique": 1629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 13.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.930,4.410],
      "number_observations": 5575,
      "number_observations_unique": 1488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 19.000
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.670,4.930],
      "number_observations": 4872,
      "number_observations_unique": 1311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 25.130
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [6.910,5.670],
      "number_observations": 4069,
      "number_observations_unique": 1117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 31.380
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [9.620,6.910],
      "number_observations": 3060,
      "number_observations_unique": 882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 45.100
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [38.578,9.620],
      "number_observations": 1748,
      "number_observations_unique": 505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 51.710
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    }
  ]

}
  

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


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