Data quality metrics extracted from 3qec.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": "322838e32b4a2e143e07e1c473800186",
  "space_group_name": "P 43 3 2",
  "unit_cell": {
    "a": 132.787,
    "b": 132.787,
    "c": 132.787,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.98012,0.97944],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.692,2.61],
    "number_observations_unique": 12763,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 28.750
      },
      {
        "type": "Completeness",
        "value": 97.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.680,2.590],
      "number_observations": 17589,
      "number_observations_unique": 1793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.784
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 77.500
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.680],
      "number_observations": 27831,
      "number_observations_unique": 2405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.607
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.790],
      "number_observations": 27928,
      "number_observations_unique": 2415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.920],
      "number_observations": 26801,
      "number_observations_unique": 2312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 10.0
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.070],
      "number_observations": 27023,
      "number_observations_unique": 2328,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 16.3
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.260],
      "number_observations": 27060,
      "number_observations_unique": 2341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 26.8
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.510],
      "number_observations": 27055,
      "number_observations_unique": 2350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 38.1
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.420,3.860],
      "number_observations": 27172,
      "number_observations_unique": 2379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 50.8
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [5.540,4.420],
      "number_observations": 26582,
      "number_observations_unique": 2341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 60.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [29.692,5.540],
      "number_observations": 27598,
      "number_observations_unique": 2415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 65.3
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    }
  ]

}
  

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


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