Data quality metrics extracted from 3dcy.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": "632931b84c460ea7f33f6d0e74f49185",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 40.983,
    "b": 76.408,
    "c": 79.536,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97942],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.748],
    "number_observations_unique": 25927,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.109
      },
      {
        "type": "I/SigI",
        "value": 16.223
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 13.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.81,1.75],
      "number_observations_unique": 2514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.540
        },
        {
          "type": "I/SigI",
          "value": 2.369
        },
        {
          "type": "Completeness",
          "value": 98.40
        },
        {
          "type": "Redundancy",
          "value": 9.70
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.81],
      "number_observations_unique": 2533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 13.00
        }
      ]
    },
    {
      "resolution_limits": [1.97,1.89],
      "number_observations_unique": 2565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.318
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.30
        }
      ]
    },
    {
      "resolution_limits": [2.07,1.97],
      "number_observations_unique": 2556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.247
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.60
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.07],
      "number_observations_unique": 2555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.60
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.20],
      "number_observations_unique": 2570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.70
        }
      ]
    },
    {
      "resolution_limits": [2.61,2.38],
      "number_observations_unique": 2605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.60
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.61],
      "number_observations_unique": 2610,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.60
        }
      ]
    },
    {
      "resolution_limits": [3.77,2.99],
      "number_observations_unique": 2638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.50
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.77],
      "number_observations_unique": 2781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 13.80
        }
      ]
    }
  ]

}
  

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


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