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

Data quality metrics extracted from 3ry3.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": "69d1697ed563920b456ee87c455c333c",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 157.036,
    "b": 171.322,
    "c": 128.842,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.1,2.43],
    "number_observations_unique": 64629,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "I/SigI",
        "value": 8.300
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.510,2.43],
      "number_observations_unique": 3185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.804
        },
        {
          "type": "I/SigI",
          "value": 2.32
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.510],
      "number_observations_unique": 3202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.794
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.560],
      "number_observations_unique": 3181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.723
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.610],
      "number_observations_unique": 3210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.628
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.660],
      "number_observations_unique": 3207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.569
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.720],
      "number_observations_unique": 3189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.466
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.780],
      "number_observations_unique": 3191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.401
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 3235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.930],
      "number_observations_unique": 3210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.010],
      "number_observations_unique": 3204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.110],
      "number_observations_unique": 3199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.220],
      "number_observations_unique": 3228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.350],
      "number_observations_unique": 3230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.500],
      "number_observations_unique": 3234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.920,3.690],
      "number_observations_unique": 3232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [4.220,3.920],
      "number_observations_unique": 3236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.220],
      "number_observations_unique": 3266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [5.320,4.650],
      "number_observations_unique": 3268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [6.700,5.320],
      "number_observations_unique": 3293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.700],
      "number_observations_unique": 3429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	43.100	50.000	2.560
High resolution limit [Å]	2.430	6.700	2.510
R(merge)	0.1210	0.0650	0.7940
Completeness [%]	100.0	99.9	100.0
Multiplicity	7.3	6.9	7.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.700	0.0650	99.9	6.9
6.700	-	5.320	0.0860	100.0	7.0
5.320	-	4.650	0.0810	100.0	7.1
4.650	-	4.220	0.0740	100.0	7.3
4.220	-	3.920	0.0790	100.0	7.4
3.920	-	3.690	0.0830	100.0	7.4
3.690	-	3.500	0.0960	100.0	7.4
3.500	-	3.350	0.1220	100.0	7.5
3.350	-	3.220	0.1480	100.0	7.5
3.220	-	3.110	0.1900	100.0	7.5
3.110	-	3.010	0.2410	100.0	7.5
3.010	-	2.930	0.2860	100.0	7.5
2.930	-	2.850	0.3280	100.0	7.5
2.850	-	2.780	0.4010	100.0	7.5
2.780	-	2.720	0.4660	100.0	7.4
2.720	-	2.660	0.5690	100.0	7.4
2.660	-	2.610	0.6280	100.0	7.3
2.610	-	2.560	0.7230	100.0	7.2
2.560	-	2.510	0.7940	100.0	7.1
2.510	-	2.430	0.8040	99.9	6.8