Data quality metrics extracted from 3s6p.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": "806b0664d1fa2d1215b4ba9db507c623",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 404.12,
    "b": 405.57,
    "c": 406.04,
    "alpha": 119.20,
    "beta": 114.44,
    "gamma": 94.79
  },
  "wavelengths": [0.97900,0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,2.500],
    "number_observations_unique": 1807513,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.148
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 27.300
      },
      {
        "type": "Redundancy",
        "value": 1.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.590,2.500],
      "number_observations_unique": 80387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 12.100
        },
        {
          "type": "Redundancy",
          "value": 1.100
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.590],
      "number_observations_unique": 88124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 13.300
        },
        {
          "type": "Redundancy",
          "value": 1.100
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.690],
      "number_observations_unique": 101039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "Completeness",
          "value": 15.300
        },
        {
          "type": "Redundancy",
          "value": 1.100
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.820],
      "number_observations_unique": 127688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 19.300
        },
        {
          "type": "Redundancy",
          "value": 1.100
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.960],
      "number_observations_unique": 170605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 25.800
        },
        {
          "type": "Redundancy",
          "value": 1.200
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.150],
      "number_observations_unique": 191506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "Completeness",
          "value": 28.900
        },
        {
          "type": "Redundancy",
          "value": 1.200
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations_unique": 217873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 32.900
        },
        {
          "type": "Redundancy",
          "value": 1.200
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.730],
      "number_observations_unique": 249978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "Completeness",
          "value": 37.800
        },
        {
          "type": "Redundancy",
          "value": 1.200
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.270],
      "number_observations_unique": 278295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 42.100
        },
        {
          "type": "Redundancy",
          "value": 1.200
        }
      ]
    },
    {
      "resolution_limits": [40.000,5.380],
      "number_observations_unique": 302018,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 45.700
        },
        {
          "type": "Redundancy",
          "value": 1.200
        }
      ]
    }
  ]

}
  

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


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