Data quality metrics extracted from 9s1w.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "f35212d5f1e44db7db872160ddc3d403",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 106.02,
    "b": 110.38,
    "c": 36.18,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.96800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.79,2.1],
    "number_observations_unique": 25664,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.399
      },
      {
        "type": "R(meas)",
        "value": 0.415
      },
      {
        "type": "I/SigI",
        "value": 8.86
      },
      {
        "type": "Completeness",
        "value": 99.9
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.15,2.10],
      "number_observations_unique": 1882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.02
        },
        {
          "type": "R(meas)",
          "value": 3.14
        },
        {
          "type": "CC(1/2)",
          "value": 0.362
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.15],
      "number_observations_unique": 1795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.375
        },
        {
          "type": "R(meas)",
          "value": 2.472
        },
        {
          "type": "CC(1/2)",
          "value": 0.51
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.21],
      "number_observations_unique": 1781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.09
        },
        {
          "type": "R(meas)",
          "value": 2.177
        },
        {
          "type": "CC(1/2)",
          "value": 0.596
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.28],
      "number_observations_unique": 1699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.773
        },
        {
          "type": "R(meas)",
          "value": 1.85
        },
        {
          "type": "CC(1/2)",
          "value": 0.634
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.35],
      "number_observations_unique": 1688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.558
        },
        {
          "type": "R(meas)",
          "value": 1.634
        },
        {
          "type": "CC(1/2)",
          "value": 0.719
        }
      ]
    },
    {
      "resolution_limits": [2.51,2.42],
      "number_observations_unique": 1582,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.176
        },
        {
          "type": "R(meas)",
          "value": 1.236
        },
        {
          "type": "CC(1/2)",
          "value": 0.813
        }
      ]
    },
    {
      "resolution_limits": [2.6,2.51],
      "number_observations_unique": 1585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.116
        },
        {
          "type": "R(meas)",
          "value": 1.16
        },
        {
          "type": "CC(1/2)",
          "value": 0.903
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.60],
      "number_observations_unique": 1490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.947
        },
        {
          "type": "R(meas)",
          "value": 0.982
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.71],
      "number_observations_unique": 1456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.812
        },
        {
          "type": "R(meas)",
          "value": 0.842
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [2.97,2.83],
      "number_observations_unique": 1390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.749
        },
        {
          "type": "R(meas)",
          "value": 0.777
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [3.13,2.97],
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "R(meas)",
          "value": 0.655
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.13],
      "number_observations_unique": 1264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.593
        },
        {
          "type": "R(meas)",
          "value": 0.615
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.32],
      "number_observations_unique": 1176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.443
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.83,3.55],
      "number_observations_unique": 1108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "R(meas)",
          "value": 0.307
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.2,3.83],
      "number_observations_unique": 1017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.7,4.20],
      "number_observations_unique": 952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.18
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.42,4.70],
      "number_observations_unique": 828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.64,5.42],
      "number_observations_unique": 721,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.177
        },
        {
          "type": "R(meas)",
          "value": 0.184
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [9.39,6.64],
      "number_observations_unique": 585,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [47.79,9.39],
      "number_observations_unique": 342,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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