Data quality metrics extracted from 2puo.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": "a0f6292d14bb857370590093f8ea2c7b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 44.650,
    "b": 53.595,
    "c": 79.393,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07810],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.700],
    "number_observations_unique": 20362,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 18.300
      },
      {
        "type": "Completeness",
        "value": 93.900
      },
      {
        "type": "Redundancy",
        "value": 6.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations_unique": 1282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 60.60
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations_unique": 1790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.426
        },
        {
          "type": "Completeness",
          "value": 84.70
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "number_observations_unique": 2074,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "Completeness",
          "value": 96.90
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "number_observations_unique": 2120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 98.90
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations_unique": 2126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "number_observations_unique": 2127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "number_observations_unique": 2153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.54],
      "number_observations_unique": 2182,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.91],
      "number_observations_unique": 2211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.66],
      "number_observations_unique": 2297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    }
  ]

}
  

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


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