Data quality metrics extracted from 3pqs.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": "9154fa5a874d20d3663a3d105da32653",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 132.60,
    "b": 151.30,
    "c": 90.27,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.890],
    "number_observations_unique": 53954,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 12.200
      },
      {
        "type": "Completeness",
        "value": 74.000
      },
      {
        "type": "Redundancy",
        "value": 12.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.960,1.890],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.619
        },
        {
          "type": "Completeness",
          "value": 23.800
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.960],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.455
        },
        {
          "type": "Completeness",
          "value": 39.800
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.040],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "Completeness",
          "value": 50.400
        },
        {
          "type": "Redundancy",
          "value": 8.600
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "Completeness",
          "value": 61.500
        },
        {
          "type": "Redundancy",
          "value": 10.100
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.240],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "Completeness",
          "value": 74.700
        },
        {
          "type": "Redundancy",
          "value": 11.300
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.380],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "Completeness",
          "value": 88.700
        },
        {
          "type": "Redundancy",
          "value": 12.700
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.570],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.820],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 15.100
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.230],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.070],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    }
  ]

}
  

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


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