Data quality metrics extracted from 3ssw.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": "5bd3d947afa9c59db5d2943cd6fc330f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 35.692,
    "b": 54.335,
    "c": 56.945,
    "alpha": 90.00,
    "beta": 103.21,
    "gamma": 90.00
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.669],
    "number_observations_unique": 24536,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 13.200
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 7.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.730,1.669],
      "number_observations_unique": 2341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.597
        },
        {
          "type": "I/SigI",
          "value": 2.52
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [1.800,1.730],
      "number_observations_unique": 2471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.445
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.800],
      "number_observations_unique": 2456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.880],
      "number_observations_unique": 2431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.100,1.980],
      "number_observations_unique": 2468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.100],
      "number_observations_unique": 2463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.270],
      "number_observations_unique": 2484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.860,2.490],
      "number_observations_unique": 2483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.600,2.860],
      "number_observations_unique": 2494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.600],
      "number_observations_unique": 2445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    }
  ]

}
  

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


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