Data quality metrics extracted from 3sk6.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": "4c178637b17d5036ea036c8c68786981",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 31.012,
    "b": 60.472,
    "c": 79.157,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [33.12,1.80],
    "number_observations_unique": 14455,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.0474
      },
      {
        "type": "I/SigI",
        "value": 19.51
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 21.79
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.830,1.800],
      "number_observations_unique": 465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.3702
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.690
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.830],
      "number_observations_unique": 849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2955
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.210
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.870],
      "number_observations_unique": 802,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2667
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.430
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.910],
      "number_observations_unique": 897,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2300
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 11.740
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.960],
      "number_observations_unique": 810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2036
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.050
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.010],
      "number_observations_unique": 735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1564
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 16.050
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations_unique": 784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1262
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 19.070
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations_unique": 734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 20.810
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.180],
      "number_observations_unique": 828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0981
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 21.350
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.260],
      "number_observations_unique": 823,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0801
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 22.290
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.350],
      "number_observations_unique": 764,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0702
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 23.280
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.450],
      "number_observations_unique": 774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0578
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 24.200
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.570],
      "number_observations_unique": 784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0481
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.670
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.720],
      "number_observations_unique": 748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0405
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.800
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.900],
      "number_observations_unique": 727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0279
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 28.620
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.130],
      "number_observations_unique": 742,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0195
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 30.590
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.460],
      "number_observations_unique": 739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0157
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.310
        }
      ]
    },
    {
      "resolution_limits": [5.110,4.000],
      "number_observations_unique": 726,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0142
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.680
        }
      ]
    },
    {
      "resolution_limits": [33.120,5.110],
      "number_observations_unique": 724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.0142
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 35.410
        }
      ]
    }
  ]

}
  

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


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