Data quality metrics extracted from 3em4.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": "c0dc23b1f1d9e7e3dc351130e6f6237d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.231,
    "b": 59.540,
    "c": 59.863,
    "alpha": 90.00,
    "beta": 82.22,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations_unique": 20006,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 14.007
      },
      {
        "type": "Completeness",
        "value": 95.800
      },
      {
        "type": "Redundancy",
        "value": 3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.18,2.10],
      "number_observations_unique": 1867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "Completeness",
          "value": 90.10
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.18],
      "number_observations_unique": 1975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.420
        },
        {
          "type": "Completeness",
          "value": 95.30
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.26],
      "number_observations_unique": 2007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.348
        },
        {
          "type": "Completeness",
          "value": 96.50
        }
      ]
    },
    {
      "resolution_limits": [2.49,2.37],
      "number_observations_unique": 1984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "Completeness",
          "value": 96.00
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.49],
      "number_observations_unique": 2005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.65],
      "number_observations_unique": 2042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 97.00
        }
      ]
    },
    {
      "resolution_limits": [3.14,2.85],
      "number_observations_unique": 2012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.14],
      "number_observations_unique": 2015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 96.80
        }
      ]
    },
    {
      "resolution_limits": [4.52,3.59],
      "number_observations_unique": 2048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 97.20
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.52],
      "number_observations_unique": 2051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 95.30
        }
      ]
    }
  ]

}
  

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


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