Data quality metrics extracted from 3e3j.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": "c9168bdc821e64943459b8ae20bb9075",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 99.216,
    "b": 180.602,
    "c": 198.619,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,6.700],
    "number_observations_unique": 6015,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.152
      },
      {
        "type": "Completeness",
        "value": 87.800
      },
      {
        "type": "Redundancy",
        "value": 3.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [6.94,6.70],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.601
        },
        {
          "type": "Completeness",
          "value": 39.70
        },
        {
          "type": "Redundancy",
          "value": 1.70
        }
      ]
    },
    {
      "resolution_limits": [7.22,6.94],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.489
        },
        {
          "type": "Completeness",
          "value": 63.10
        },
        {
          "type": "Redundancy",
          "value": 2.10
        }
      ]
    },
    {
      "resolution_limits": [7.54,7.22],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.451
        },
        {
          "type": "Completeness",
          "value": 83.80
        },
        {
          "type": "Redundancy",
          "value": 2.50
        }
      ]
    },
    {
      "resolution_limits": [7.94,7.54],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "Completeness",
          "value": 94.20
        },
        {
          "type": "Redundancy",
          "value": 3.00
        }
      ]
    },
    {
      "resolution_limits": [8.43,7.94],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 97.30
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [9.08,8.43],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [9.99,9.08],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [11.42,9.99],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 4.10
        }
      ]
    },
    {
      "resolution_limits": [14.33,11.42],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 4.30
        }
      ]
    },
    {
      "resolution_limits": [50.00,14.33],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 4.30
        }
      ]
    }
  ]

}
  

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


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