Data quality metrics extracted from 4i9d.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": "ce874d24aa91b2cd770395ce31f4bf68",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 86.67,
    "b": 94.73,
    "c": 124.87,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.27985],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.700],
    "number_observations_unique": 113057,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 19.330
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 6.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.800,1.700],
      "number_observations": 112764,
      "number_observations_unique": 17608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "I/SigI",
          "value": 5.840
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.800],
      "number_observations": 93171,
      "number_observations_unique": 14144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 8.560
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.6
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.900],
      "number_observations": 76997,
      "number_observations_unique": 11432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "I/SigI",
          "value": 11.990
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.7
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.000],
      "number_observations": 64562,
      "number_observations_unique": 9424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 15.410
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.8
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.100],
      "number_observations": 171338,
      "number_observations_unique": 24397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 20.310
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.500],
      "number_observations": 104269,
      "number_observations_unique": 15063,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 26.150
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.9
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.000],
      "number_observations": 84967,
      "number_observations_unique": 12057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 35.120
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.0
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 43094,
      "number_observations_unique": 6298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 41.210
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 6.8
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 13476,
      "number_observations_unique": 2116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 41.670
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 6.4
        }
      ]
    },
    {
      "resolution_limits": [50.000,10.000],
      "number_observations": 2484,
      "number_observations_unique": 518,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 36.500
        },
        {
          "type": "Completeness",
          "value": 79.300
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    }
  ]

}
  

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


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