Data quality metrics extracted from 4e1s.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": "26006b6e53c7f7cc8fcf9c676bb9295d",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 116.565,
    "b": 120.248,
    "c": 39.093,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.03438,0.98069,0.95044,0.98047],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.850],
    "number_observations_unique": 22224,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.088
      },
      {
        "type": "I/SigI",
        "value": 8.5
      },
      {
        "type": "Completeness",
        "value": 93.6
      },
      {
        "type": "Redundancy",
        "value": 5.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.920,1.850],
      "number_observations_unique": 1648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.578
        },
        {
          "type": "Completeness",
          "value": 71.5
        },
        {
          "type": "Redundancy",
          "value": 3.9
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.920],
      "number_observations_unique": 1985,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.480
        },
        {
          "type": "Completeness",
          "value": 85.0
        },
        {
          "type": "Redundancy",
          "value": 4.2
        }
      ]
    },
    {
      "resolution_limits": [2.080,1.990],
      "number_observations_unique": 2197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.398
        },
        {
          "type": "Completeness",
          "value": 93.1
        },
        {
          "type": "Redundancy",
          "value": 4.5
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.080],
      "number_observations_unique": 2284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "Completeness",
          "value": 97.2
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.190],
      "number_observations_unique": 2311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "Completeness",
          "value": 98.9
        },
        {
          "type": "Redundancy",
          "value": 5.2
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.330],
      "number_observations_unique": 2348,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.510],
      "number_observations_unique": 2362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 5.7
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.760],
      "number_observations_unique": 2386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 5.7
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.160],
      "number_observations_unique": 2410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 5.5
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.990],
      "number_observations_unique": 2293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 90.6
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    }
  ]

}
  

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


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