Data quality metrics extracted from 3s4o.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": "7159ec6b07675cdf29603951d3f53f44",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 42.518,
    "b": 69.420,
    "c": 118.931,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97955,0.97967,0.95369],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.160],
    "number_observations_unique": 17137,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.112
      },
      {
        "type": "I/SigI",
        "value": 12.600
      },
      {
        "type": "Completeness",
        "value": 87.600
      },
      {
        "type": "Redundancy",
        "value": 5.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.240,2.160],
      "number_observations_unique": 934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "Completeness",
          "value": 48.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.240],
      "number_observations_unique": 1262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 66.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.330],
      "number_observations_unique": 1499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "Completeness",
          "value": 78.400
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.430],
      "number_observations_unique": 1706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 88.300
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.560],
      "number_observations_unique": 1838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.720],
      "number_observations_unique": 1917,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.930],
      "number_observations_unique": 1937,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.230],
      "number_observations_unique": 1952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [4.650,3.690],
      "number_observations_unique": 1983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.650],
      "number_observations_unique": 2109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    }
  ]

}
  

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


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