Data quality metrics extracted from 3s3o.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": "576bc7edeab85eecddc184ea02e32f5b",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 160.44,
    "b": 160.44,
    "c": 123.03,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.141,2.550],
    "number_observations_unique": 52365,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 2.0
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 8.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.690,2.550],
      "number_observations": 48534,
      "number_observations_unique": 7217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.955
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.690],
      "number_observations": 65047,
      "number_observations_unique": 7200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.537
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.850],
      "number_observations": 62073,
      "number_observations_unique": 6753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "I/SigI",
          "value": 2.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.200
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.050],
      "number_observations": 58082,
      "number_observations_unique": 6336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.200
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.290],
      "number_observations": 53387,
      "number_observations_unique": 5852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 7.400
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.100
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.610],
      "number_observations": 48013,
      "number_observations_unique": 5313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 9.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.000
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.030],
      "number_observations": 42039,
      "number_observations_unique": 4713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 11.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.900
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.660],
      "number_observations": 35203,
      "number_observations_unique": 4029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 9.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.700
        }
      ]
    },
    {
      "resolution_limits": [8.060,5.700],
      "number_observations": 25510,
      "number_observations_unique": 3184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 8.300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [39.141,8.060],
      "number_observations": 13764,
      "number_observations_unique": 1768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 14.000
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    }
  ]

}
  

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


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