Data quality metrics extracted from 3su5.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": "ba5a6ef598be5eee417305ca9ec9f419",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 55.066,
    "b": 58.538,
    "c": 60.015,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.550],
    "number_observations_unique": 27508,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "I/SigI",
        "value": 8.800
      },
      {
        "type": "Completeness",
        "value": 95.800
      },
      {
        "type": "Redundancy",
        "value": 6.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.610,1.550],
      "number_observations_unique": 2618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.506
        },
        {
          "type": "Completeness",
          "value": 93.000
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.610],
      "number_observations_unique": 2648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.411
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [1.750,1.670],
      "number_observations_unique": 2632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.326
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.750],
      "number_observations_unique": 2680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.840],
      "number_observations_unique": 2726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [2.100,1.950],
      "number_observations_unique": 2729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.100],
      "number_observations_unique": 2788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.320],
      "number_observations_unique": 2807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [3.340,2.650],
      "number_observations_unique": 2869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.340],
      "number_observations_unique": 3011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    }
  ]

}
  

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


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