Data quality metrics extracted from 3em3.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": "e9e3db25a8f1ef3bea3fb0dd9063badd",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.160,
    "b": 57.907,
    "c": 61.210,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.200],
    "number_observations_unique": 9644,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.118
      },
      {
        "type": "I/SigI",
        "value": 12.950
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 4.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.28,2.20],
      "number_observations_unique": 910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.439
        },
        {
          "type": "Completeness",
          "value": 95.20
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.28],
      "number_observations_unique": 918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.37],
      "number_observations_unique": 958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.48],
      "number_observations_unique": 954,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.61],
      "number_observations_unique": 957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.77],
      "number_observations_unique": 960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.29,2.99],
      "number_observations_unique": 963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.76,3.29],
      "number_observations_unique": 977,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [4.74,3.76],
      "number_observations_unique": 1001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.74],
      "number_observations_unique": 1046,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    }
  ]

}
  

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


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