Data quality metrics extracted from 3s3m.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": "fa181367f522f48eee89c221cdb6b523",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 160.14,
    "b": 160.14,
    "c": 123.43,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91730],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.148,2.490],
    "number_observations_unique": 55690,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 2.0
      },
      {
        "type": "Completeness",
        "value": 98.700
      },
      {
        "type": "Redundancy",
        "value": 5.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 44801,
      "number_observations_unique": 8116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.691
        },
        {
          "type": "I/SigI",
          "value": 1.100
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.620],
      "number_observations": 39923,
      "number_observations_unique": 7661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.447
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.780],
      "number_observations": 35006,
      "number_observations_unique": 7215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.980],
      "number_observations": 38093,
      "number_observations_unique": 6688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 4.200
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.210],
      "number_observations": 34007,
      "number_observations_unique": 6145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 7.300
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.520],
      "number_observations": 29486,
      "number_observations_unique": 5589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 10.800
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [4.550,3.940],
      "number_observations": 23215,
      "number_observations_unique": 4980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 15.500
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [5.570,4.550],
      "number_observations": 24250,
      "number_observations_unique": 4161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 17.000
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [7.870,5.570],
      "number_observations": 16654,
      "number_observations_unique": 3193,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 19.800
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [39.849,7.870],
      "number_observations": 10257,
      "number_observations_unique": 1942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 24.800
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    }
  ]

}
  

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


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