Data quality metrics extracted from 3s3n.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": "d1bba1ef418108a6997be57381e4387b",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 160.05,
    "b": 160.05,
    "c": 123.61,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.158,2.490],
    "number_observations_unique": 53300,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 2.1
      },
      {
        "type": "Completeness",
        "value": 94.900
      },
      {
        "type": "Redundancy",
        "value": 9.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.620,2.490],
      "number_observations": 71380,
      "number_observations_unique": 7861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.822
        },
        {
          "type": "I/SigI",
          "value": 0.900
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 9.100
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.620],
      "number_observations": 68967,
      "number_observations_unique": 7403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.520
        },
        {
          "type": "I/SigI",
          "value": 1.500
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 9.300
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.780],
      "number_observations": 65087,
      "number_observations_unique": 6966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 9.300
        }
      ]
    },
    {
      "resolution_limits": [3.210,2.980],
      "number_observations": 60517,
      "number_observations_unique": 6440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.210],
      "number_observations": 55621,
      "number_observations_unique": 5913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 5.700
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.520],
      "number_observations": 50125,
      "number_observations_unique": 5345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 8.200
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [4.550,3.940],
      "number_observations": 43934,
      "number_observations_unique": 4694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 10.200
        },
        {
          "type": "Completeness",
          "value": 93.700
        },
        {
          "type": "Redundancy",
          "value": 9.400
        }
      ]
    },
    {
      "resolution_limits": [5.570,4.550],
      "number_observations": 37047,
      "number_observations_unique": 3984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 9.000
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 9.300
        }
      ]
    },
    {
      "resolution_limits": [7.870,5.570],
      "number_observations": 27194,
      "number_observations_unique": 3058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 8.700
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [39.158,7.870],
      "number_observations": 14588,
      "number_observations_unique": 1636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 15.900
        },
        {
          "type": "Completeness",
          "value": 85.700
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    }
  ]

}
  

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


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