Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4qpp.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": "f1f2e636cff5d11b8f26763554b408e2",
  "space_group_name": "P 42 2 2",
  "unit_cell": {
    "a": 133.884,
    "b": 133.884,
    "c": 133.419,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.520],
    "number_observations_unique": 41807,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.133
      },
      {
        "type": "I/SigI",
        "value": 6.100
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 8.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.560,2.520],
      "number_observations_unique": 2051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.904
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.560],
      "number_observations_unique": 2042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.610],
      "number_observations_unique": 2055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.793
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.660],
      "number_observations_unique": 2060,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.668
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.710],
      "number_observations_unique": 2039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.542
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.770],
      "number_observations_unique": 2059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.485
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.840],
      "number_observations_unique": 2090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.416
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.910],
      "number_observations_unique": 2048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.990],
      "number_observations_unique": 2054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.080],
      "number_observations_unique": 2075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.170],
      "number_observations_unique": 2065,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.290],
      "number_observations_unique": 2086,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.420],
      "number_observations_unique": 2085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.120
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.580],
      "number_observations_unique": 2070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.760],
      "number_observations_unique": 2098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.000],
      "number_observations_unique": 2120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [4.740,4.310],
      "number_observations_unique": 2113,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.900
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.740],
      "number_observations_unique": 2128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    },
    {
      "resolution_limits": [6.830,5.430],
      "number_observations_unique": 2168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.830],
      "number_observations_unique": 2301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.610
High resolution limit [Å]	2.520	6.830	2.560
R(merge)	0.1330	0.0320	0.8200
Completeness [%]	100.0	100.0	100.0
Multiplicity	8.1	7.3	8.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.830	0.0320	100.0	7.3
6.830	-	5.430	0.0610	100.0	7.6
5.430	-	4.740	0.0730	100.0	7.8
4.740	-	4.310	0.0820	100.0	7.9
4.310	-	4.000	0.0820	100.0	8.0
4.000	-	3.760	0.0900	100.0	8.1
3.760	-	3.580	0.0960	100.0	8.1
3.580	-	3.420	0.1200	100.0	8.1
3.420	-	3.290	0.1480	100.0	8.2
3.290	-	3.170	0.1740	100.0	8.2
3.170	-	3.080	0.2280	100.0	8.2
3.080	-	2.990	0.2800	100.0	8.2
2.990	-	2.910	0.3140	100.0	8.2
2.910	-	2.840	0.4160	100.0	8.2
2.840	-	2.770	0.4850	100.0	8.2
2.770	-	2.710	0.5420	100.0	8.2
2.710	-	2.660	0.6680	100.0	8.2
2.660	-	2.610	0.7930	100.0	8.2
2.610	-	2.560	0.8200	100.0	8.2
2.560	-	2.520	0.9040	100.0	8.2