Data quality metrics extracted from 3ssx.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": "8a8bab8b32b23ca326a1d450fc8cd4aa",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 35.716,
    "b": 54.105,
    "c": 55.633,
    "alpha": 90.0,
    "beta": 100.1,
    "gamma": 90.0
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.58],
    "number_observations_unique": 28206,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 12.100
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 3.68
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.640,1.580],
      "number_observations_unique": 2509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "I/SigI",
          "value": 1.94
        },
        {
          "type": "Completeness",
          "value": 87.700
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.640],
      "number_observations_unique": 2775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.700],
      "number_observations_unique": 2833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.780],
      "number_observations_unique": 2877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.870],
      "number_observations_unique": 2876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.990],
      "number_observations_unique": 2855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.140],
      "number_observations_unique": 2868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.360],
      "number_observations_unique": 2885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.400,2.700],
      "number_observations_unique": 2898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.400],
      "number_observations_unique": 2830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 96.000
        }
      ]
    }
  ]

}
  

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


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