Data quality metrics extracted from 9s9z.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": "729cf2e40900a0c80824f97ab37258cd",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 91.53,
    "b": 73.04,
    "c": 103.39,
    "alpha": 90.00,
    "beta": 98.36,
    "gamma": 90.00
  },
  "wavelengths": [1.05969],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.596,1.45],
    "number_observations_unique": 463258,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 9.41
      },
      {
        "type": "Completeness",
        "value": 98.6
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.49,1.45],
      "number_observations_unique": 34393,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.52
        },
        {
          "type": "R(meas)",
          "value": 1.81
        },
        {
          "type": "CC(1/2)",
          "value": 0.322
        }
      ]
    },
    {
      "resolution_limits": [1.53,1.49],
      "number_observations_unique": 33270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.265
        },
        {
          "type": "R(meas)",
          "value": 1.527
        },
        {
          "type": "CC(1/2)",
          "value": 0.405
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.53],
      "number_observations_unique": 32407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.069
        },
        {
          "type": "R(meas)",
          "value": 1.269
        },
        {
          "type": "CC(1/2)",
          "value": 0.578
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.57],
      "number_observations_unique": 31767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.898
        },
        {
          "type": "R(meas)",
          "value": 1.055
        },
        {
          "type": "CC(1/2)",
          "value": 0.743
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.62],
      "number_observations_unique": 30731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.708
        },
        {
          "type": "R(meas)",
          "value": 0.832
        },
        {
          "type": "CC(1/2)",
          "value": 0.825
        }
      ]
    },
    {
      "resolution_limits": [1.73,1.67],
      "number_observations_unique": 29670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.555
        },
        {
          "type": "R(meas)",
          "value": 0.653
        },
        {
          "type": "CC(1/2)",
          "value": 0.897
        }
      ]
    },
    {
      "resolution_limits": [1.8,1.73],
      "number_observations_unique": 28656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "R(meas)",
          "value": 0.478
        },
        {
          "type": "CC(1/2)",
          "value": 0.937
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.80],
      "number_observations_unique": 27558,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "R(meas)",
          "value": 0.344
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.87],
      "number_observations_unique": 26182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "R(meas)",
          "value": 0.244
        },
        {
          "type": "CC(1/2)",
          "value": 0.98
        }
      ]
    },
    {
      "resolution_limits": [2.05,1.96],
      "number_observations_unique": 25020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.16,2.05],
      "number_observations_unique": 23782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.16],
      "number_observations_unique": 22789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.45,2.29],
      "number_observations_unique": 21358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.45],
      "number_observations_unique": 19753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [2.9,2.65],
      "number_observations_unique": 18238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.24,2.90],
      "number_observations_unique": 16408,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.74,3.24],
      "number_observations_unique": 14360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.59,3.74],
      "number_observations_unique": 12217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.48,4.59],
      "number_observations_unique": 9555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [47.596,6.48],
      "number_observations_unique": 5144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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