Data quality metrics extracted from 3eqc.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": "bd32fc62fcfd5fbe11d7b51146ae595d",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 77.22,
    "b": 77.22,
    "c": 222.05,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.800],
    "number_observations_unique": 38811,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 12.900
      },
      {
        "type": "Completeness",
        "value": 99.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.80],
      "number_observations_unique": 1813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.656
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.83],
      "number_observations_unique": 1805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.589
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.86],
      "number_observations_unique": 1799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.90],
      "number_observations_unique": 1826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.94],
      "number_observations_unique": 1844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.98],
      "number_observations_unique": 1820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.03],
      "number_observations_unique": 1827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.08],
      "number_observations_unique": 1825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.13],
      "number_observations_unique": 1845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.20],
      "number_observations_unique": 1840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.27],
      "number_observations_unique": 1838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.35],
      "number_observations_unique": 1840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.44],
      "number_observations_unique": 1856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.55],
      "number_observations_unique": 1859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.86,2.69],
      "number_observations_unique": 1878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.86],
      "number_observations_unique": 1884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.08],
      "number_observations_unique": 1896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.39],
      "number_observations_unique": 1901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [4.88,3.88],
      "number_observations_unique": 1911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.88],
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 92.50
        }
      ]
    }
  ]

}
  

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


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