Data quality metrics extracted from 5r44.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": "75f8d28bad3598c15f5baf3f25520d6a",
  "space_group_name": "P 42 21 2",
  "unit_cell": {
    "a": 69.258,
    "b": 69.258,
    "c": 97.979,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.050],
    "number_observations": 4870376,
    "number_observations_unique": 110206,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.105
      },
      {
        "type": "I/SigI",
        "value": 15.200
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 44.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.090,1.050],
      "number_observations_unique": 10363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.816
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [1.130,1.090],
      "number_observations_unique": 10885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.663
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 16.700
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.130],
      "number_observations_unique": 10988,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 36.400
        }
      ]
    },
    {
      "resolution_limits": [1.240,1.180],
      "number_observations_unique": 11006,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 49.500
        }
      ]
    },
    {
      "resolution_limits": [1.320,1.240],
      "number_observations_unique": 11058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 53.900
        }
      ]
    },
    {
      "resolution_limits": [1.430,1.320],
      "number_observations_unique": 11043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 56.200
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.430],
      "number_observations_unique": 11092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 57.800
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.570],
      "number_observations_unique": 11201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 58.500
        }
      ]
    },
    {
      "resolution_limits": [2.260,1.800],
      "number_observations_unique": 11264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 58.500
        }
      ]
    },
    {
      "resolution_limits": [50.000,2.260],
      "number_observations_unique": 11306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 44.300
        }
      ]
    }
  ]

}
  

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


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