Data quality metrics extracted from 4pqx.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": "efa0e96318bab0f24f765b5d79fbda0f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.673,
    "b": 143.419,
    "c": 143.022,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97949,0.97862],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.614,2.39],
    "number_observations_unique": 42698,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 14.450
      },
      {
        "type": "Completeness",
        "value": 99.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.480,2.390],
      "number_observations": 19800,
      "number_observations_unique": 4421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.737
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.480],
      "number_observations": 16880,
      "number_observations_unique": 3790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.594
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.570],
      "number_observations": 17830,
      "number_observations_unique": 4311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.443
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 19383,
      "number_observations_unique": 4205,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.830],
      "number_observations": 19713,
      "number_observations_unique": 4312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.010],
      "number_observations": 19216,
      "number_observations_unique": 4239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 11.2
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.240],
      "number_observations": 18044,
      "number_observations_unique": 4247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 17.7
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [4.080,3.570],
      "number_observations": 19715,
      "number_observations_unique": 4284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 26.2
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [5.120,4.080],
      "number_observations": 18321,
      "number_observations_unique": 4294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 33.5
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [48.614,5.120],
      "number_observations": 19521,
      "number_observations_unique": 4603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 34.0
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    }
  ]

}
  

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


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