Data quality metrics extracted from 3s6f.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": "a664d7d13b558004fb1f289053215c9b",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 75.168,
    "b": 102.524,
    "c": 51.511,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97944,0.97916],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.253,1.19],
    "number_observations_unique": 63440,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 15.9
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 3.6
      }
    ]
  },
  "refln_shells": [
    {
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      "number_observations_unique": 4623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.525
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 98.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.250,1.220],
      "number_observations": 16118,
      "number_observations_unique": 4448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 98.1
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.250],
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      "number_observations_unique": 4385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.330,1.290],
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      "number_observations_unique": 4234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.370,1.330],
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      "number_observations_unique": 4121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.370],
      "number_observations": 14622,
      "number_observations_unique": 4011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.420],
      "number_observations": 14275,
      "number_observations_unique": 3909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 6.7
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.480],
      "number_observations": 13545,
      "number_observations_unique": 3711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "I/SigI",
          "value": 8.5
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.540],
      "number_observations": 13230,
      "number_observations_unique": 3627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 11.0
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.600],
      "number_observations": 12553,
      "number_observations_unique": 3438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 13.2
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.680],
      "number_observations": 12074,
      "number_observations_unique": 3313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 15.7
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.770],
      "number_observations": 11374,
      "number_observations_unique": 3121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 21.0
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.880],
      "number_observations": 10730,
      "number_observations_unique": 2946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 27.0
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.010],
      "number_observations": 10005,
      "number_observations_unique": 2754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 32.9
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.170],
      "number_observations": 9170,
      "number_observations_unique": 2534,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 37.0
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.380],
      "number_observations": 8245,
      "number_observations_unique": 2302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 41.0
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.660],
      "number_observations": 7251,
      "number_observations_unique": 2041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 44.5
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.070],
      "number_observations": 6289,
      "number_observations_unique": 1767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 51.1
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    },
    {
      "resolution_limits": [5.320,3.760],
      "number_observations": 4742,
      "number_observations_unique": 1366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 54.3
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.5
        }
      ]
    },
    {
      "resolution_limits": [39.253,5.320],
      "number_observations": 2512,
      "number_observations_unique": 789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 51.6
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    }
  ]

}
  

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


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