Data quality metrics extracted from 4xsz.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": "0dc1e370c34e433f7c28d0eed5a0ea70",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 184.444,
    "b": 206.331,
    "c": 309.607,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,3.680],
    "number_observations": 2086355,
    "number_observations_unique": 113807,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.148
      },
      {
        "type": "I/SigI",
        "value": 5.500
      },
      {
        "type": "Completeness",
        "value": 89.400
      },
      {
        "type": "Redundancy",
        "value": 18.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.830,3.680],
      "number_observations_unique": 10864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.841
        },
        {
          "type": "Completeness",
          "value": 86.400
        },
        {
          "type": "Redundancy",
          "value": 16.800
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.830],
      "number_observations_unique": 11012,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.574
        },
        {
          "type": "Completeness",
          "value": 87.600
        },
        {
          "type": "Redundancy",
          "value": 18.200
        }
      ]
    },
    {
      "resolution_limits": [4.170,3.990],
      "number_observations_unique": 11096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "Completeness",
          "value": 87.900
        },
        {
          "type": "Redundancy",
          "value": 18.900
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.170],
      "number_observations_unique": 11134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 88.000
        },
        {
          "type": "Redundancy",
          "value": 19.100
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.390],
      "number_observations_unique": 11091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 87.900
        },
        {
          "type": "Redundancy",
          "value": 19.300
        }
      ]
    },
    {
      "resolution_limits": [5.020,4.660],
      "number_observations_unique": 11188,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 88.100
        },
        {
          "type": "Redundancy",
          "value": 19.300
        }
      ]
    },
    {
      "resolution_limits": [5.520,5.020],
      "number_observations_unique": 11354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 19.000
        }
      ]
    },
    {
      "resolution_limits": [6.320,5.520],
      "number_observations_unique": 11749,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 18.600
        }
      ]
    },
    {
      "resolution_limits": [7.950,6.320],
      "number_observations_unique": 12046,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 18.000
        }
      ]
    },
    {
      "resolution_limits": [40.000,7.950],
      "number_observations_unique": 12273,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 92.700
        },
        {
          "type": "Redundancy",
          "value": 16.300
        }
      ]
    }
  ]

}
  

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


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