Data quality metrics extracted from 3v5s.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": "c41d7d5f81e13776ce7858d68d0afc8d",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 84.990,
    "b": 84.990,
    "c": 181.634,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,3.6],
    "number_observations_unique": 8811,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.08
      },
      {
        "type": "Redundancy",
        "value": 13.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.66,3.6],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.87
        },
        {
          "type": "Completeness",
          "value": 96.4
        },
        {
          "type": "Redundancy",
          "value": 8.0
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.66],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.75
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 9.6
        }
      ]
    },
    {
      "resolution_limits": [3.8,3.73],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.62
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 10.8
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.8],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.62
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 11.9
        }
      ]
    },
    {
      "resolution_limits": [3.96,3.88],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.51
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 13.2
        }
      ]
    },
    {
      "resolution_limits": [4.05,3.96],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.40
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 13.8
        }
      ]
    },
    {
      "resolution_limits": [4.16,4.05],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.30
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 14.3
        }
      ]
    },
    {
      "resolution_limits": [4.27,4.16],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.24
        },
        {
          "type": "Completeness",
          "value": 100
        },
        {
          "type": "Redundancy",
          "value": 14.3
        }
      ]
    }
  ]

}
  

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


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