Data quality metrics extracted from 4ire.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": "12eeb218f1cdd3d9afecbd8530ad5644",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 182.03,
    "b": 133.62,
    "c": 161.43,
    "alpha": 90.00,
    "beta": 102.57,
    "gamma": 90.00
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,3.190],
    "number_observations_unique": 61417,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 14.070
      },
      {
        "type": "Completeness",
        "value": 97.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.380,3.190],
      "number_observations": 34647,
      "number_observations_unique": 9335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.707
        },
        {
          "type": "I/SigI",
          "value": 1.830
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.380],
      "number_observations": 35196,
      "number_observations_unique": 9220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.610],
      "number_observations": 34992,
      "number_observations_unique": 8760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "I/SigI",
          "value": 6.060
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.900],
      "number_observations": 31676,
      "number_observations_unique": 8019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 11.130
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.260],
      "number_observations": 27053,
      "number_observations_unique": 7212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 17.960
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [5.460,4.750],
      "number_observations": 25797,
      "number_observations_unique": 6465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 23.400
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [6.630,5.460],
      "number_observations": 20655,
      "number_observations_unique": 5483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 21.700
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [9.160,6.630],
      "number_observations": 16272,
      "number_observations_unique": 4308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 33.450
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [30,9.160],
      "number_observations": 9356,
      "number_observations_unique": 2615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 49.840
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    }
  ]

}
  

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


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