Data quality metrics extracted from 4ps6.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": "0df82d103af72439efa9c446bb2cde8d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 33.449,
    "b": 47.057,
    "c": 36.389,
    "alpha": 90.00,
    "beta": 96.91,
    "gamma": 90.00
  },
  "wavelengths": [0.97959],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.126,1.25],
    "number_observations_unique": 26432,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 15.570
      },
      {
        "type": "Completeness",
        "value": 84.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.290,1.250],
      "number_observations": 1964,
      "number_observations_unique": 650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.613
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 23.400
        }
      ]
    },
    {
      "resolution_limits": [1.350,1.290],
      "number_observations": 10592,
      "number_observations_unique": 2303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.582
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 63.800
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.350],
      "number_observations": 16459,
      "number_observations_unique": 2747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.410],
      "number_observations": 19158,
      "number_observations_unique": 2720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.480],
      "number_observations": 19436,
      "number_observations_unique": 2815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.570],
      "number_observations": 21574,
      "number_observations_unique": 3105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.700],
      "number_observations": 20368,
      "number_observations_unique": 2963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 13.9
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.870],
      "number_observations": 20191,
      "number_observations_unique": 2994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 22.6
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.140],
      "number_observations": 20590,
      "number_observations_unique": 3010,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 30.8
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [36.126,2.690],
      "number_observations": 20168,
      "number_observations_unique": 3122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 43.9
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    }
  ]

}
  

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


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