Data quality metrics extracted from 9s9d.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": "4b0fc1370303dd299f268cdc66c65c90",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 89.87,
    "b": 72.30,
    "c": 102.68,
    "alpha": 90.00,
    "beta": 97.47,
    "gamma": 90.00
  },
  "wavelengths": [0.82656],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.55,1.34],
    "number_observations_unique": 288890,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.109
      },
      {
        "type": "I/SigI",
        "value": 10.70
      },
      {
        "type": "Completeness",
        "value": 99.0
      },
      {
        "type": "Redundancy",
        "value": 7.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.37,1.34],
      "number_observations_unique": 21233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.24
        },
        {
          "type": "R(meas)",
          "value": 2.417
        },
        {
          "type": "CC(1/2)",
          "value": 0.215
        }
      ]
    },
    {
      "resolution_limits": [1.41,1.37],
      "number_observations_unique": 20752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.952
        },
        {
          "type": "R(meas)",
          "value": 2.108
        },
        {
          "type": "CC(1/2)",
          "value": 0.318
        }
      ]
    },
    {
      "resolution_limits": [1.45,1.41],
      "number_observations_unique": 20168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.644
        },
        {
          "type": "R(meas)",
          "value": 1.777
        },
        {
          "type": "CC(1/2)",
          "value": 0.431
        }
      ]
    },
    {
      "resolution_limits": [1.5,1.45],
      "number_observations_unique": 19632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.316
        },
        {
          "type": "R(meas)",
          "value": 1.426
        },
        {
          "type": "CC(1/2)",
          "value": 0.577
        }
      ]
    },
    {
      "resolution_limits": [1.55,1.50],
      "number_observations_unique": 18682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.033
        },
        {
          "type": "R(meas)",
          "value": 1.127
        },
        {
          "type": "CC(1/2)",
          "value": 0.658
        }
      ]
    },
    {
      "resolution_limits": [1.6,1.55],
      "number_observations_unique": 18536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.781
        },
        {
          "type": "R(meas)",
          "value": 0.841
        },
        {
          "type": "CC(1/2)",
          "value": 0.83
        }
      ]
    },
    {
      "resolution_limits": [1.66,1.60],
      "number_observations_unique": 17791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.596
        },
        {
          "type": "R(meas)",
          "value": 0.641
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [1.73,1.66],
      "number_observations_unique": 17176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "R(meas)",
          "value": 0.498
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.73],
      "number_observations_unique": 16476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "R(meas)",
          "value": 0.376
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [1.9,1.81],
      "number_observations_unique": 15629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "R(meas)",
          "value": 0.271
        },
        {
          "type": "CC(1/2)",
          "value": 0.98
        }
      ]
    },
    {
      "resolution_limits": [2.0,1.90],
      "number_observations_unique": 14932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.12,2.00],
      "number_observations_unique": 14069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.12],
      "number_observations_unique": 13172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.45,2.27],
      "number_observations_unique": 12508,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.09
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.45],
      "number_observations_unique": 11501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.0,2.68],
      "number_observations_unique": 10420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.00],
      "number_observations_unique": 9133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.24,3.46],
      "number_observations_unique": 7595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.99,4.24],
      "number_observations_unique": 6100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [47.55,5.99],
      "number_observations_unique": 3385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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