Data quality metrics extracted from 3psj.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": "e4c228fb14b925cf28ff4373a1f3a1d0",
  "space_group_name": "I 41 2 2",
  "unit_cell": {
    "a": 98.247,
    "b": 98.247,
    "c": 131.927,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97908],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35.000,2.700],
    "number_observations_unique": 15594,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 14.500
      },
      {
        "type": "Completeness",
        "value": 92.200
      },
      {
        "type": "Redundancy",
        "value": 6.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.800,2.700],
      "number_observations_unique": 1259,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "Completeness",
          "value": 74.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.800],
      "number_observations_unique": 1483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 87.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.910],
      "number_observations_unique": 1540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.040],
      "number_observations_unique": 1622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.200],
      "number_observations_unique": 1630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 7.700
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.400],
      "number_observations_unique": 1636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.660],
      "number_observations_unique": 1601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.030],
      "number_observations_unique": 1609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [5.810,4.610],
      "number_observations_unique": 1626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [35.000,5.810],
      "number_observations_unique": 1588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 93.500
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    }
  ]

}
  

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


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