Data quality metrics extracted from 3s2a.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": "d42f535c6ce94c493ebc3e02625de690",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 144.465,
    "b": 68.169,
    "c": 107.347,
    "alpha": 90.0,
    "beta": 94.8,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.0,2.55],
    "number_observations_unique": 31971,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "I/SigI",
        "value": 27.40
      },
      {
        "type": "Completeness",
        "value": 93.5
      },
      {
        "type": "Redundancy",
        "value": 3.40
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.64,2.55],
      "number_observations_unique": 1941,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "I/SigI",
          "value": 2.03
        },
        {
          "type": "Completeness",
          "value": 57.400
        },
        {
          "type": "Redundancy",
          "value": 2.0
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.64],
      "number_observations_unique": 2847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "Completeness",
          "value": 83.700
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.75],
      "number_observations_unique": 3252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.87],
      "number_observations_unique": 3397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.21,3.02],
      "number_observations_unique": 3418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.21],
      "number_observations_unique": 3390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [3.81,3.46],
      "number_observations_unique": 3411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [4.36,3.81],
      "number_observations_unique": 3398,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [5.48,4.36],
      "number_observations_unique": 3443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.8
        }
      ]
    },
    {
      "resolution_limits": [30.00,5.48],
      "number_observations_unique": 3474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}
  

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


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