Data quality metrics extracted from 4xsy.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": "1095b9f537e11327a1913aae9c1ceecc",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 185.394,
    "b": 206.773,
    "c": 310.269,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.37,4.000],
    "number_observations": 1579649,
    "number_observations_unique": 97422,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.134
      },
      {
        "type": "I/SigI",
        "value": 5.800
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 16.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.140,4.000],
      "number_observations_unique": 9438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.959
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 14.000
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.140],
      "number_observations_unique": 9494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.771
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 15.100
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.310],
      "number_observations_unique": 9558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.616
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 15.800
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.500],
      "number_observations_unique": 9608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.483
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 16.300
        }
      ]
    },
    {
      "resolution_limits": [5.040,4.740],
      "number_observations_unique": 9612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 16.700
        }
      ]
    },
    {
      "resolution_limits": [5.430,5.040],
      "number_observations_unique": 9713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 16.900
        }
      ]
    },
    {
      "resolution_limits": [5.970,5.430],
      "number_observations_unique": 9810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 17.000
        }
      ]
    },
    {
      "resolution_limits": [6.830,5.970],
      "number_observations_unique": 9868,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 17.500
        }
      ]
    },
    {
      "resolution_limits": [8.590,6.830],
      "number_observations_unique": 10013,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.700
        }
      ]
    },
    {
      "resolution_limits": [40.000,8.590],
      "number_observations_unique": 10308,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 15.100
        }
      ]
    }
  ]

}
  

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


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